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/SFN-63156b58/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SFN-63156b58/inputs/seq.fa: 2 curr_seq: _CAUGUUUCCUCUCAAUAAAUU_ curr_seq: _UUUAUUGAGAGGAAACAUGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAUGUUUCCUCUCAAUAAAUU chainId: B, chainSeq: UUUAUUGAGAGGAAACAUGGU 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/SFN-63156b58/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SFN-63156b58/inputs/seq.fa: 2 curr_seq: _CAUGUUUCCUCUCAAUAAAUU_ curr_seq: _UUUAUUGAGAGGAAACAUGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAUGUUUCCUCUCAAUAAAUU chainId: B, chainSeq: UUUAUUGAGAGGAAACAUGGU 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/SFN-63156b58/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SFN-63156b58/inputs/seq.fa: 2 curr_seq: _CAUGUUUCCUCUCAAUAAAUU_ curr_seq: _UUUAUUGAGAGGAAACAUGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAUGUUUCCUCUCAAUAAAUU chainId: B, chainSeq: UUUAUUGAGAGGAAACAUGGU 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/SFN-63156b58/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SFN-63156b58/inputs/seq.fa: 2 curr_seq: _CAUGUUUCCUCUCAAUAAAUU_ curr_seq: _UUUAUUGAGAGGAAACAUGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAUGUUUCCUCUCAAUAAAUU chainId: B, chainSeq: UUUAUUGAGAGGAAACAUGGU 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/SFN-63156b58/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SFN-63156b58/inputs/seq.fa: 2 curr_seq: _CAUGUUUCCUCUCAAUAAAUU_ curr_seq: _UUUAUUGAGAGGAAACAUGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAUGUUUCCUCUCAAUAAAUU chainId: B, chainSeq: UUUAUUGAGAGGAAACAUGGU 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/SFN-63156b58/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SFN-63156b58/inputs/seq.fa: 2 curr_seq: _CAUGUUUCCUCUCAAUAAAUU_ curr_seq: _UUUAUUGAGAGGAAACAUGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAUGUUUCCUCUCAAUAAAUU chainId: B, chainSeq: UUUAUUGAGAGGAAACAUGGU 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/SFN-63156b58/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SFN-63156b58/inputs/seq.fa: 2 curr_seq: _CAUGUUUCCUCUCAAUAAAUU_ curr_seq: _UUUAUUGAGAGGAAACAUGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAUGUUUCCUCUCAAUAAAUU chainId: B, chainSeq: UUUAUUGAGAGGAAACAUGGU 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/SFN-63156b58/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SFN-63156b58/inputs/seq.fa: 2 curr_seq: _CAUGUUUCCUCUCAAUAAAUU_ curr_seq: _UUUAUUGAGAGGAAACAUGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAUGUUUCCUCUCAAUAAAUU chainId: B, chainSeq: UUUAUUGAGAGGAAACAUGGU 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/SFN-63156b58/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SFN-63156b58/inputs/seq.fa: 2 curr_seq: _CAUGUUUCCUCUCAAUAAAUU_ curr_seq: _UUUAUUGAGAGGAAACAUGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAUGUUUCCUCUCAAUAAAUU chainId: B, chainSeq: UUUAUUGAGAGGAAACAUGGU 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/SFN-63156b58/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SFN-63156b58/inputs/seq.fa: 2 curr_seq: _CAUGUUUCCUCUCAAUAAAUU_ curr_seq: _UUUAUUGAGAGGAAACAUGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAUGUUUCCUCUCAAUAAAUU chainId: B, chainSeq: UUUAUUGAGAGGAAACAUGGU 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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: 646.413552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.413552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.689157 (E_RNA) where: Base-Base interactions energy: -1.764 where: short stacking energy: -1.764 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: 747.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.346 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 646.413552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.413552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.689157 (E_RNA) where: Base-Base interactions energy: -1.764 where: short stacking energy: -1.764 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: 747.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.346 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 646.413552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.413552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.689157 (E_RNA) where: Base-Base interactions energy: -1.764 where: short stacking energy: -1.764 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: 747.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.346 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 646.413552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.413552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.689157 (E_RNA) where: Base-Base interactions energy: -1.764 where: short stacking energy: -1.764 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: 747.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.346 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 646.413552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.413552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.689157 (E_RNA) where: Base-Base interactions energy: -1.764 where: short stacking energy: -1.764 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: 747.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.346 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 646.413552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.413552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.689157 (E_RNA) where: Base-Base interactions energy: -1.764 where: short stacking energy: -1.764 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: 747.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.346 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 646.413552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.413552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.689157 (E_RNA) where: Base-Base interactions energy: -1.764 where: short stacking energy: -1.764 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: 747.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.346 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 646.413552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.413552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.689157 (E_RNA) where: Base-Base interactions energy: -1.764 where: short stacking energy: -1.764 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: 747.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.346 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 646.413552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.413552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.689157 (E_RNA) where: Base-Base interactions energy: -1.764 where: short stacking energy: -1.764 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: 747.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.346 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 646.413552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.413552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.689157 (E_RNA) where: Base-Base interactions energy: -1.764 where: short stacking energy: -1.764 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: 747.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.346 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -369.784800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.784800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.935196 (E_RNA) where: Base-Base interactions energy: -261.367 where: short stacking energy: -68.521 Base-Backbone interact. energy: -0.206 local terms energy: -114.362409 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -17.338 Dist. restrs. and SS energy: 6.150 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -331.777829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.777829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.797572 (E_RNA) where: Base-Base interactions energy: -229.293 where: short stacking energy: -63.002 Base-Backbone interact. energy: 0.159 local terms energy: -106.681492 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -11.663 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -291.514276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.514276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.849073 (E_RNA) where: Base-Base interactions energy: -212.345 where: short stacking energy: -61.392 Base-Backbone interact. energy: -1.290 local terms energy: -87.214187 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -13.749 Dist. restrs. and SS energy: 9.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -373.167998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.167998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.054756 (E_RNA) where: Base-Base interactions energy: -269.843 where: short stacking energy: -103.823 Base-Backbone interact. energy: -0.307 local terms energy: -110.905177 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -28.682 Dist. restrs. and SS energy: 7.887 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -310.082068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.082068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.502174 (E_RNA) where: Base-Base interactions energy: -215.987 where: short stacking energy: -57.195 Base-Backbone interact. energy: -0.609 local terms energy: -100.906441 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -11.845 Dist. restrs. and SS energy: 7.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -286.424152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.424152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.622311 (E_RNA) where: Base-Base interactions energy: -195.471 where: short stacking energy: -69.448 Base-Backbone interact. energy: -0.341 local terms energy: -105.810736 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -12.999 Dist. restrs. and SS energy: 15.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -293.870035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.870035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.214493 (E_RNA) where: Base-Base interactions energy: -197.751 where: short stacking energy: -82.893 Base-Backbone interact. energy: -0.328 local terms energy: -107.135784 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -29.259 Dist. restrs. and SS energy: 11.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -274.632209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.632209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.733759 (E_RNA) where: Base-Base interactions energy: -197.078 where: short stacking energy: -71.451 Base-Backbone interact. energy: -0.194 local terms energy: -95.153719 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -17.677 Dist. restrs. and SS energy: 16.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -232.619992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.619992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.231221 (E_RNA) where: Base-Base interactions energy: -165.895 where: short stacking energy: -69.231 Base-Backbone interact. energy: 2.681 local terms energy: -90.574933 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -16.641 Dist. restrs. and SS energy: 20.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -303.464895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.464895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.984639 (E_RNA) where: Base-Base interactions energy: -210.495 where: short stacking energy: -77.079 Base-Backbone interact. energy: -0.281 local terms energy: -108.603625 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -18.790 Dist. restrs. and SS energy: 14.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -378.577206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.577206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.649488 (E_RNA) where: Base-Base interactions energy: -278.083 where: short stacking energy: -83.606 Base-Backbone interact. energy: -0.203 local terms energy: -107.363380 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -18.522 Dist. restrs. and SS energy: 7.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -351.821893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.821893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.434130 (E_RNA) where: Base-Base interactions energy: -237.981 where: short stacking energy: -83.997 Base-Backbone interact. energy: 0.331 local terms energy: -122.783746 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 8.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -342.642901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.642901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.947552 (E_RNA) where: Base-Base interactions energy: -235.649 where: short stacking energy: -77.764 Base-Backbone interact. energy: -0.313 local terms energy: -110.986224 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -15.933 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -387.874835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.874835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.449940 (E_RNA) where: Base-Base interactions energy: -271.576 where: short stacking energy: -99.098 Base-Backbone interact. energy: -0.116 local terms energy: -121.758349 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -335.709402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.709402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.876683 (E_RNA) where: Base-Base interactions energy: -245.997 where: short stacking energy: -88.588 Base-Backbone interact. energy: -0.462 local terms energy: -100.007177 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -20.667 Dist. restrs. and SS energy: 9.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -351.406520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.406520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.885106 (E_RNA) where: Base-Base interactions energy: -252.411 where: short stacking energy: -87.646 Base-Backbone interact. energy: -0.290 local terms energy: -105.183686 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 6.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -363.115968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.115968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.722921 (E_RNA) where: Base-Base interactions energy: -265.126 where: short stacking energy: -101.141 Base-Backbone interact. energy: -0.529 local terms energy: -111.066972 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -27.889 Dist. restrs. and SS energy: 13.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -302.070198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.070198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.524631 (E_RNA) where: Base-Base interactions energy: -230.825 where: short stacking energy: -75.721 Base-Backbone interact. energy: -0.341 local terms energy: -81.560247 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -18.184 Dist. restrs. and SS energy: 10.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -276.171094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.171094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.327606 (E_RNA) where: Base-Base interactions energy: -192.173 where: short stacking energy: -77.735 Base-Backbone interact. energy: 1.647 local terms energy: -105.801249 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -18.054 Dist. restrs. and SS energy: 20.157 (S_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: -318.596299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.596299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.290472 (E_RNA) where: Base-Base interactions energy: -234.595 where: short stacking energy: -82.807 Base-Backbone interact. energy: -0.935 local terms energy: -93.760084 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -8.979 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -23.190 Dist. restrs. and SS energy: 10.694 (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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -405.764140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.764140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.826203 (E_RNA) where: Base-Base interactions energy: -296.288 where: short stacking energy: -88.005 Base-Backbone interact. energy: 0.480 local terms energy: -120.018208 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -24.122 Dist. restrs. and SS energy: 10.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -365.175712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.175712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.255761 (E_RNA) where: Base-Base interactions energy: -255.479 where: short stacking energy: -70.912 Base-Backbone interact. energy: -0.481 local terms energy: -115.295761 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -21.661 Dist. restrs. and SS energy: 6.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -399.732744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.732744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.299079 (E_RNA) where: Base-Base interactions energy: -292.772 where: short stacking energy: -104.209 Base-Backbone interact. energy: 0.355 local terms energy: -115.337869 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 6.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -343.359581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.359581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.477771 (E_RNA) where: Base-Base interactions energy: -237.779 where: short stacking energy: -84.569 Base-Backbone interact. energy: -0.062 local terms energy: -112.818091 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -382.626834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.626834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.889624 (E_RNA) where: Base-Base interactions energy: -266.424 where: short stacking energy: -91.579 Base-Backbone interact. energy: -0.106 local terms energy: -121.359548 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -27.741 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -351.476349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.476349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.378272 (E_RNA) where: Base-Base interactions energy: -272.073 where: short stacking energy: -89.476 Base-Backbone interact. energy: 0.683 local terms energy: -93.987726 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -4.088 tors. eta vs tors. theta energy: -25.133 Dist. restrs. and SS energy: 13.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -380.609848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.609848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.763867 (E_RNA) where: Base-Base interactions energy: -267.041 where: short stacking energy: -99.295 Base-Backbone interact. energy: 2.742 local terms energy: -126.464377 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 10.154 (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: 4 Temperature: 1.250000 Total energy: -305.651031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.651031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.753183 (E_RNA) where: Base-Base interactions energy: -236.277 where: short stacking energy: -83.076 Base-Backbone interact. energy: -2.246 local terms energy: -82.650598 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -10.554 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -20.583 Dist. restrs. and SS energy: 15.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -355.363578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.363578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.237829 (E_RNA) where: Base-Base interactions energy: -251.127 where: short stacking energy: -93.098 Base-Backbone interact. energy: -0.161 local terms energy: -116.950073 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: 12.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -276.129605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.129605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.178757 (E_RNA) where: Base-Base interactions energy: -196.041 where: short stacking energy: -72.554 Base-Backbone interact. energy: -0.176 local terms energy: -93.961988 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -18.231 Dist. restrs. and SS energy: 14.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -404.609768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.609768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.873045 (E_RNA) where: Base-Base interactions energy: -295.167 where: short stacking energy: -94.153 Base-Backbone interact. energy: -0.181 local terms energy: -119.524689 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -25.592 Dist. restrs. and SS energy: 10.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -425.271947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.271947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.640144 (E_RNA) where: Base-Base interactions energy: -300.570 where: short stacking energy: -96.066 Base-Backbone interact. energy: -0.473 local terms energy: -129.596523 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -28.509 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: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -388.897714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.897714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.589624 (E_RNA) where: Base-Base interactions energy: -282.472 where: short stacking energy: -83.964 Base-Backbone interact. energy: -1.782 local terms energy: -110.913933 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -16.807 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -395.875278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.875278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.685295 (E_RNA) where: Base-Base interactions energy: -270.044 where: short stacking energy: -90.997 Base-Backbone interact. energy: 1.664 local terms energy: -132.305099 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -26.723 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -348.894737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.894737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.947083 (E_RNA) where: Base-Base interactions energy: -248.046 where: short stacking energy: -81.124 Base-Backbone interact. energy: -0.365 local terms energy: -105.536225 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 5.052 (S_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: 5 Temperature: 1.150000 Total energy: -392.656621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.656621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.198657 (E_RNA) where: Base-Base interactions energy: -276.029 where: short stacking energy: -91.295 Base-Backbone interact. energy: -0.238 local terms energy: -122.932060 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -342.819400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.819400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.670974 (E_RNA) where: Base-Base interactions energy: -260.049 where: short stacking energy: -84.630 Base-Backbone interact. energy: -0.570 local terms energy: -90.052061 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -24.034 Dist. restrs. and SS energy: 7.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -394.116825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.116825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.457143 (E_RNA) where: Base-Base interactions energy: -276.940 where: short stacking energy: -107.741 Base-Backbone interact. energy: -0.624 local terms energy: -128.892816 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: 12.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -298.844923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.844923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.802153 (E_RNA) where: Base-Base interactions energy: -212.852 where: short stacking energy: -74.535 Base-Backbone interact. energy: -0.708 local terms energy: -96.241809 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 10.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -299.176067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.176067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.759701 (E_RNA) where: Base-Base interactions energy: -198.140 where: short stacking energy: -72.892 Base-Backbone interact. energy: -0.364 local terms energy: -116.256341 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 15.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -441.792713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.792713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.376703 (E_RNA) where: Base-Base interactions energy: -316.481 where: short stacking energy: -102.072 Base-Backbone interact. energy: -0.034 local terms energy: -128.862078 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -396.851698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.851698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.535456 (E_RNA) where: Base-Base interactions energy: -286.912 where: short stacking energy: -73.379 Base-Backbone interact. energy: 0.458 local terms energy: -120.081186 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -405.491986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.491986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.554018 (E_RNA) where: Base-Base interactions energy: -299.527 where: short stacking energy: -97.570 Base-Backbone interact. energy: 2.553 local terms energy: -111.579953 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -380.946820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.946820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.712013 (E_RNA) where: Base-Base interactions energy: -271.833 where: short stacking energy: -90.452 Base-Backbone interact. energy: -0.053 local terms energy: -115.825406 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -23.735 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -400.512042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.512042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.398463 (E_RNA) where: Base-Base interactions energy: -292.513 where: short stacking energy: -98.060 Base-Backbone interact. energy: -0.177 local terms energy: -114.732341 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -354.833639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.833639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.225782 (E_RNA) where: Base-Base interactions energy: -249.690 where: short stacking energy: -97.533 Base-Backbone interact. energy: -0.559 local terms energy: -114.977022 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -28.655 Dist. restrs. and SS energy: 10.392 (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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -395.761341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.761341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.137277 (E_RNA) where: Base-Base interactions energy: -296.612 where: short stacking energy: -104.985 Base-Backbone interact. energy: -0.625 local terms energy: -101.900430 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -27.410 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: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -313.161848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.161848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.630604 (E_RNA) where: Base-Base interactions energy: -222.456 where: short stacking energy: -89.933 Base-Backbone interact. energy: -0.958 local terms energy: -98.216272 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -22.496 Dist. restrs. and SS energy: 8.469 (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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -325.341565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.341565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.112725 (E_RNA) where: Base-Base interactions energy: -238.648 where: short stacking energy: -85.889 Base-Backbone interact. energy: -0.351 local terms energy: -96.114655 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 9.771 (S_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: 6 Temperature: 1.350000 Total energy: -317.129968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.129968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.708362 (E_RNA) where: Base-Base interactions energy: -235.228 where: short stacking energy: -86.352 Base-Backbone interact. energy: -0.001 local terms energy: -86.479888 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -23.125 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -435.950047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.950047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.505099 (E_RNA) where: Base-Base interactions energy: -308.072 where: short stacking energy: -108.779 Base-Backbone interact. energy: 1.047 local terms energy: -132.480020 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -434.184096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.184096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.600840 (E_RNA) where: Base-Base interactions energy: -313.496 where: short stacking energy: -108.865 Base-Backbone interact. energy: 1.021 local terms energy: -126.125610 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -366.321913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.321913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.521390 (E_RNA) where: Base-Base interactions energy: -255.084 where: short stacking energy: -94.739 Base-Backbone interact. energy: -2.861 local terms energy: -123.576667 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -21.664 Dist. restrs. and SS energy: 15.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -424.788908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.788908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.614567 (E_RNA) where: Base-Base interactions energy: -300.961 where: short stacking energy: -95.937 Base-Backbone interact. energy: -0.191 local terms energy: -128.461888 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -25.337 Dist. restrs. and SS energy: 4.826 (S_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: 7 Temperature: 1.100000 Total energy: -396.085044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.085044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.550099 (E_RNA) where: Base-Base interactions energy: -289.248 where: short stacking energy: -90.965 Base-Backbone interact. energy: -0.299 local terms energy: -111.003287 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -29.539 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -411.985819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.985819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.028588 (E_RNA) where: Base-Base interactions energy: -299.975 where: short stacking energy: -105.207 Base-Backbone interact. energy: -0.224 local terms energy: -115.830056 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -339.138542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.138542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.185985 (E_RNA) where: Base-Base interactions energy: -242.784 where: short stacking energy: -78.588 Base-Backbone interact. energy: -0.337 local terms energy: -103.064986 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -22.757 Dist. restrs. and SS energy: 7.047 (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: 5 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -398.477264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.477264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.062493 (E_RNA) where: Base-Base interactions energy: -282.576 where: short stacking energy: -100.117 Base-Backbone interact. energy: -1.263 local terms energy: -121.223036 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -26.192 Dist. restrs. and SS energy: 6.585 (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: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -338.640349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.640349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.523619 (E_RNA) where: Base-Base interactions energy: -232.221 where: short stacking energy: -84.016 Base-Backbone interact. energy: -0.922 local terms energy: -111.380690 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -364.570561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.570561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.730284 (E_RNA) where: Base-Base interactions energy: -256.281 where: short stacking energy: -94.592 Base-Backbone interact. energy: -0.201 local terms energy: -116.247756 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 8.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -429.162582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.162582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.500757 (E_RNA) where: Base-Base interactions energy: -304.111 where: short stacking energy: -97.339 Base-Backbone interact. energy: 1.001 local terms energy: -127.390546 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -25.933 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: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -432.917840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.917840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.104152 (E_RNA) where: Base-Base interactions energy: -300.016 where: short stacking energy: -100.254 Base-Backbone interact. energy: -0.720 local terms energy: -135.367434 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -439.703271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.703271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.536252 (E_RNA) where: Base-Base interactions energy: -301.200 where: short stacking energy: -103.836 Base-Backbone interact. energy: 2.302 local terms energy: -144.637814 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -28.561 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -346.781018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.781018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.124678 (E_RNA) where: Base-Base interactions energy: -245.041 where: short stacking energy: -80.433 Base-Backbone interact. energy: -0.665 local terms energy: -110.418193 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -19.620 Dist. restrs. and SS energy: 9.344 (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: 8 Temperature: 1.100000 Total energy: -433.301065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.301065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.576395 (E_RNA) where: Base-Base interactions energy: -313.095 where: short stacking energy: -118.582 Base-Backbone interact. energy: -0.422 local terms energy: -126.059852 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 6.275 (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: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -372.988213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.988213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.402395 (E_RNA) where: Base-Base interactions energy: -268.981 where: short stacking energy: -95.465 Base-Backbone interact. energy: -0.203 local terms energy: -107.218357 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -447.181506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.181506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.065661 (E_RNA) where: Base-Base interactions energy: -320.301 where: short stacking energy: -129.463 Base-Backbone interact. energy: -0.226 local terms energy: -132.538230 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 5.884 (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: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -354.022082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.022082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.612592 (E_RNA) where: Base-Base interactions energy: -253.004 where: short stacking energy: -93.456 Base-Backbone interact. energy: -2.220 local terms energy: -113.388571 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 14.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -389.358535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.358535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.779034 (E_RNA) where: Base-Base interactions energy: -287.599 where: short stacking energy: -108.401 Base-Backbone interact. energy: -0.110 local terms energy: -108.070749 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -359.804698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.804698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.439336 (E_RNA) where: Base-Base interactions energy: -253.009 where: short stacking energy: -77.899 Base-Backbone interact. energy: -0.394 local terms energy: -113.036249 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -19.614 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -451.643434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.643434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.201364 (E_RNA) where: Base-Base interactions energy: -327.156 where: short stacking energy: -115.645 Base-Backbone interact. energy: -0.031 local terms energy: -128.014676 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -31.651 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -447.072158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.072158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.611281 (E_RNA) where: Base-Base interactions energy: -318.357 where: short stacking energy: -115.367 Base-Backbone interact. energy: -0.178 local terms energy: -133.076242 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -30.722 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -429.564983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.564983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.236708 (E_RNA) where: Base-Base interactions energy: -299.891 where: short stacking energy: -102.530 Base-Backbone interact. energy: -0.107 local terms energy: -135.701410 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -28.669 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -455.959217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.959217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.775130 (E_RNA) where: Base-Base interactions energy: -339.347 where: short stacking energy: -126.166 Base-Backbone interact. energy: 6.609 local terms energy: -133.037129 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 9.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -383.951186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.951186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.406873 (E_RNA) where: Base-Base interactions energy: -274.188 where: short stacking energy: -84.793 Base-Backbone interact. energy: -0.801 local terms energy: -116.417856 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -26.425 Dist. restrs. and SS energy: 7.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -477.480861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.480861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.745845 (E_RNA) where: Base-Base interactions energy: -347.980 where: short stacking energy: -125.378 Base-Backbone interact. energy: -0.084 local terms energy: -131.682468 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -35.349 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: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -377.766057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.766057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.494914 (E_RNA) where: Base-Base interactions energy: -272.070 where: short stacking energy: -91.084 Base-Backbone interact. energy: -1.162 local terms energy: -112.262826 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: 7.729 (S_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: 9 Temperature: 1.250000 Total energy: -402.462990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.462990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.915917 (E_RNA) where: Base-Base interactions energy: -295.775 where: short stacking energy: -112.209 Base-Backbone interact. energy: -0.681 local terms energy: -112.714413 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -368.139664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.139664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.028001 (E_RNA) where: Base-Base interactions energy: -266.138 where: short stacking energy: -100.710 Base-Backbone interact. energy: -1.323 local terms energy: -109.566821 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -25.014 Dist. restrs. and SS energy: 8.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -350.458423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.458423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.157863 (E_RNA) where: Base-Base interactions energy: -249.795 where: short stacking energy: -83.081 Base-Backbone interact. energy: -0.664 local terms energy: -109.791563 where: bonds (distance) C4'-P energy: -7.735 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -29.745 Dist. restrs. and SS energy: 9.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -460.220004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.220004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.470330 (E_RNA) where: Base-Base interactions energy: -337.767 where: short stacking energy: -111.917 Base-Backbone interact. energy: 0.277 local terms energy: -125.980256 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -29.018 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -440.828532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.828532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.115380 (E_RNA) where: Base-Base interactions energy: -310.033 where: short stacking energy: -115.279 Base-Backbone interact. energy: -0.240 local terms energy: -135.842144 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 5.287 (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: 10 Temperature: 1.000000 Total energy: -434.920396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.920396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.918257 (E_RNA) where: Base-Base interactions energy: -316.813 where: short stacking energy: -108.654 Base-Backbone interact. energy: -0.201 local terms energy: -123.904660 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -457.333787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.333787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.904749 (E_RNA) where: Base-Base interactions energy: -339.742 where: short stacking energy: -121.291 Base-Backbone interact. energy: 0.014 local terms energy: -126.176865 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 8.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -486.347935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.347935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.537235 (E_RNA) where: Base-Base interactions energy: -344.232 where: short stacking energy: -131.977 Base-Backbone interact. energy: -0.030 local terms energy: -143.275991 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -361.592104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.592104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.900317 (E_RNA) where: Base-Base interactions energy: -250.127 where: short stacking energy: -90.356 Base-Backbone interact. energy: -0.485 local terms energy: -123.014083 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -25.451 Dist. restrs. and SS energy: 11.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -436.775052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.775052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.699566 (E_RNA) where: Base-Base interactions energy: -312.876 where: short stacking energy: -117.160 Base-Backbone interact. energy: -0.279 local terms energy: -127.545108 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -341.856159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.856159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.325498 (E_RNA) where: Base-Base interactions energy: -241.463 where: short stacking energy: -79.726 Base-Backbone interact. energy: 0.136 local terms energy: -115.998148 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 15.469 (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: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -357.297070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.297070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.644511 (E_RNA) where: Base-Base interactions energy: -270.441 where: short stacking energy: -103.152 Base-Backbone interact. energy: -0.985 local terms energy: -98.219126 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 12.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -319.436788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.436788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.624271 (E_RNA) where: Base-Base interactions energy: -248.311 where: short stacking energy: -91.395 Base-Backbone interact. energy: -0.711 local terms energy: -81.601784 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: 4.939 tors. eta vs tors. theta energy: -27.981 Dist. restrs. and SS energy: 11.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -460.293519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.293519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.890498 (E_RNA) where: Base-Base interactions energy: -334.203 where: short stacking energy: -108.698 Base-Backbone interact. energy: -0.427 local terms energy: -130.260198 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -30.964 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -447.196571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.196571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.610261 (E_RNA) where: Base-Base interactions energy: -312.853 where: short stacking energy: -110.311 Base-Backbone interact. energy: 0.028 local terms energy: -136.785385 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -28.557 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -449.576701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.576701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.892556 (E_RNA) where: Base-Base interactions energy: -312.190 where: short stacking energy: -116.632 Base-Backbone interact. energy: -1.394 local terms energy: -141.308504 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -497.555953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.555953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.099544 (E_RNA) where: Base-Base interactions energy: -355.024 where: short stacking energy: -133.219 Base-Backbone interact. energy: 0.483 local terms energy: -145.558813 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -458.188852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.188852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.257758 (E_RNA) where: Base-Base interactions energy: -329.895 where: short stacking energy: -111.495 Base-Backbone interact. energy: -0.195 local terms energy: -132.168411 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -37.719 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: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -452.707947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.707947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.000271 (E_RNA) where: Base-Base interactions energy: -328.198 where: short stacking energy: -132.288 Base-Backbone interact. energy: -0.659 local terms energy: -133.143634 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 9.292 (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: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -334.756250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.756250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.513780 (E_RNA) where: Base-Base interactions energy: -224.204 where: short stacking energy: -78.519 Base-Backbone interact. energy: 0.264 local terms energy: -120.573733 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -18.596 Dist. restrs. and SS energy: 9.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -395.219874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.219874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.462064 (E_RNA) where: Base-Base interactions energy: -290.718 where: short stacking energy: -104.048 Base-Backbone interact. energy: -0.422 local terms energy: -109.322754 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -330.613904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.613904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.145752 (E_RNA) where: Base-Base interactions energy: -228.070 where: short stacking energy: -86.694 Base-Backbone interact. energy: -0.356 local terms energy: -113.720067 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 11.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -257.999288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.999288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.568222 (E_RNA) where: Base-Base interactions energy: -180.402 where: short stacking energy: -62.830 Base-Backbone interact. energy: -0.770 local terms energy: -94.396114 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -19.181 Dist. restrs. and SS energy: 17.569 (S_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: 12 Temperature: 0.900000 Total energy: -458.764445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.764445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.687916 (E_RNA) where: Base-Base interactions energy: -327.349 where: short stacking energy: -127.683 Base-Backbone interact. energy: -0.631 local terms energy: -137.707994 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -31.987 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -456.972880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.972880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.896182 (E_RNA) where: Base-Base interactions energy: -327.853 where: short stacking energy: -122.640 Base-Backbone interact. energy: -0.111 local terms energy: -132.932223 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -30.978 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -509.652404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.652404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.568165 (E_RNA) where: Base-Base interactions energy: -374.496 where: short stacking energy: -141.371 Base-Backbone interact. energy: -0.026 local terms energy: -136.046491 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -427.172273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.172273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.276384 (E_RNA) where: Base-Base interactions energy: -303.542 where: short stacking energy: -116.411 Base-Backbone interact. energy: -0.042 local terms energy: -128.692630 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -33.249 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -464.780390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.780390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.278653 (E_RNA) where: Base-Base interactions energy: -332.434 where: short stacking energy: -123.435 Base-Backbone interact. energy: -1.386 local terms energy: -137.458285 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 6.498 (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: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -445.015076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.015076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.103702 (E_RNA) where: Base-Base interactions energy: -328.897 where: short stacking energy: -126.379 Base-Backbone interact. energy: 0.107 local terms energy: -125.313627 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 9.089 (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: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -419.094673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.094673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.978547 (E_RNA) where: Base-Base interactions energy: -300.328 where: short stacking energy: -118.272 Base-Backbone interact. energy: -0.060 local terms energy: -126.590523 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 7.884 (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: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -372.714306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.714306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.847371 (E_RNA) where: Base-Base interactions energy: -265.029 where: short stacking energy: -102.167 Base-Backbone interact. energy: -0.841 local terms energy: -113.738307 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -332.327048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.327048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.199501 (E_RNA) where: Base-Base interactions energy: -240.009 where: short stacking energy: -80.798 Base-Backbone interact. energy: -1.571 local terms energy: -100.619519 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 9.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -283.427695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.427695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.737172 (E_RNA) where: Base-Base interactions energy: -204.795 where: short stacking energy: -76.909 Base-Backbone interact. energy: 0.764 local terms energy: -90.706514 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -15.677 Dist. restrs. and SS energy: 11.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -459.291420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.291420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.115825 (E_RNA) where: Base-Base interactions energy: -340.739 where: short stacking energy: -123.820 Base-Backbone interact. energy: -0.119 local terms energy: -123.258137 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -30.878 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -527.022291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.022291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.015563 (E_RNA) where: Base-Base interactions energy: -373.823 where: short stacking energy: -136.801 Base-Backbone interact. energy: -0.721 local terms energy: -154.471012 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -457.901727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.901727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.656927 (E_RNA) where: Base-Base interactions energy: -336.845 where: short stacking energy: -123.707 Base-Backbone interact. energy: -0.019 local terms energy: -123.793406 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -31.996 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -475.089958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.089958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.406982 (E_RNA) where: Base-Base interactions energy: -340.629 where: short stacking energy: -126.853 Base-Backbone interact. energy: -2.296 local terms energy: -139.481957 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 7.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -430.012351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.012351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.658194 (E_RNA) where: Base-Base interactions energy: -315.753 where: short stacking energy: -127.565 Base-Backbone interact. energy: -0.308 local terms energy: -121.597971 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 7.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -445.798780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.798780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.494687 (E_RNA) where: Base-Base interactions energy: -327.378 where: short stacking energy: -121.971 Base-Backbone interact. energy: -0.300 local terms energy: -123.816805 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -37.192 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: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -442.367534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.367534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.880203 (E_RNA) where: Base-Base interactions energy: -321.283 where: short stacking energy: -111.955 Base-Backbone interact. energy: -0.976 local terms energy: -124.621040 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -373.905991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.905991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.342226 (E_RNA) where: Base-Base interactions energy: -272.682 where: short stacking energy: -107.598 Base-Backbone interact. energy: -0.445 local terms energy: -109.214815 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 8.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -336.029258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.029258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.667759 (E_RNA) where: Base-Base interactions energy: -234.316 where: short stacking energy: -84.197 Base-Backbone interact. energy: -0.546 local terms energy: -115.805906 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: 14.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -287.959204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.959204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.326953 (E_RNA) where: Base-Base interactions energy: -217.746 where: short stacking energy: -74.364 Base-Backbone interact. energy: -0.339 local terms energy: -88.242740 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -16.204 Dist. restrs. and SS energy: 18.368 (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: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -524.258390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.258390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.961253 (E_RNA) where: Base-Base interactions energy: -372.833 where: short stacking energy: -142.117 Base-Backbone interact. energy: -0.055 local terms energy: -153.073230 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -464.051013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.051013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.951295 (E_RNA) where: Base-Base interactions energy: -334.885 where: short stacking energy: -119.237 Base-Backbone interact. energy: -0.105 local terms energy: -132.961809 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -464.054169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.054169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.385816 (E_RNA) where: Base-Base interactions energy: -335.957 where: short stacking energy: -118.501 Base-Backbone interact. energy: -2.120 local terms energy: -133.308564 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 7.332 (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: 14 Temperature: 1.050000 Total energy: -457.651303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.651303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.704208 (E_RNA) where: Base-Base interactions energy: -314.905 where: short stacking energy: -113.182 Base-Backbone interact. energy: 2.974 local terms energy: -147.772637 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -460.055255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.055255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.316807 (E_RNA) where: Base-Base interactions energy: -336.312 where: short stacking energy: -127.553 Base-Backbone interact. energy: -0.119 local terms energy: -128.885577 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 5.262 (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: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -422.733638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.733638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.380312 (E_RNA) where: Base-Base interactions energy: -303.210 where: short stacking energy: -126.425 Base-Backbone interact. energy: -0.424 local terms energy: -129.746844 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 10.647 (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: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -428.976051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.976051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.096251 (E_RNA) where: Base-Base interactions energy: -312.583 where: short stacking energy: -108.215 Base-Backbone interact. energy: 0.395 local terms energy: -121.908246 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -399.235787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.235787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.220595 (E_RNA) where: Base-Base interactions energy: -278.382 where: short stacking energy: -119.621 Base-Backbone interact. energy: -0.651 local terms energy: -127.187562 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -317.428334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.428334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.438498 (E_RNA) where: Base-Base interactions energy: -223.057 where: short stacking energy: -80.325 Base-Backbone interact. energy: -0.657 local terms energy: -110.724616 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -19.068 Dist. restrs. and SS energy: 17.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -288.296477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.296477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.069324 (E_RNA) where: Base-Base interactions energy: -200.919 where: short stacking energy: -59.746 Base-Backbone interact. energy: -0.265 local terms energy: -98.885264 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 11.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -541.875162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.875162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.315897 (E_RNA) where: Base-Base interactions energy: -386.794 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.375 local terms energy: -157.147166 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -478.129645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.129645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.473390 (E_RNA) where: Base-Base interactions energy: -331.128 where: short stacking energy: -129.941 Base-Backbone interact. energy: -1.789 local terms energy: -150.556820 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -448.609807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.609807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.058891 (E_RNA) where: Base-Base interactions energy: -322.435 where: short stacking energy: -115.650 Base-Backbone interact. energy: -0.115 local terms energy: -131.508960 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 5.449 (S_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: 15 Temperature: 1.050000 Total energy: -455.626608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.626608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.343129 (E_RNA) where: Base-Base interactions energy: -328.995 where: short stacking energy: -115.324 Base-Backbone interact. energy: -0.449 local terms energy: -129.898969 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -448.034478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.034478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.338438 (E_RNA) where: Base-Base interactions energy: -319.145 where: short stacking energy: -120.836 Base-Backbone interact. energy: -0.060 local terms energy: -134.133711 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -424.280176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.280176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.899346 (E_RNA) where: Base-Base interactions energy: -304.486 where: short stacking energy: -116.802 Base-Backbone interact. energy: -0.466 local terms energy: -127.947363 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 8.619 (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: 15 Temperature: 1.200000 Total energy: -401.149982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.149982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.760213 (E_RNA) where: Base-Base interactions energy: -297.980 where: short stacking energy: -111.041 Base-Backbone interact. energy: 2.467 local terms energy: -116.247684 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 10.610 (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: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -409.289378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.289378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.181322 (E_RNA) where: Base-Base interactions energy: -286.304 where: short stacking energy: -110.046 Base-Backbone interact. energy: -0.812 local terms energy: -132.064983 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 9.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -339.973696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.973696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.013703 (E_RNA) where: Base-Base interactions energy: -243.665 where: short stacking energy: -91.504 Base-Backbone interact. energy: 0.178 local terms energy: -105.526524 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -25.277 Dist. restrs. and SS energy: 9.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -295.506903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.506903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.041730 (E_RNA) where: Base-Base interactions energy: -203.209 where: short stacking energy: -68.781 Base-Backbone interact. energy: 0.390 local terms energy: -107.222366 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 14.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -541.916553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.916553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.411946 (E_RNA) where: Base-Base interactions energy: -379.209 where: short stacking energy: -138.418 Base-Backbone interact. energy: -0.189 local terms energy: -165.013981 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -477.592059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.592059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.430315 (E_RNA) where: Base-Base interactions energy: -348.586 where: short stacking energy: -125.923 Base-Backbone interact. energy: -1.030 local terms energy: -131.815066 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -39.545 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: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -482.256144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.256144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.908475 (E_RNA) where: Base-Base interactions energy: -353.299 where: short stacking energy: -125.217 Base-Backbone interact. energy: -0.115 local terms energy: -132.495263 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -440.273764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.273764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.934154 (E_RNA) where: Base-Base interactions energy: -311.521 where: short stacking energy: -108.420 Base-Backbone interact. energy: -0.379 local terms energy: -134.034353 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 5.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -447.350787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.350787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.711512 (E_RNA) where: Base-Base interactions energy: -322.119 where: short stacking energy: -121.158 Base-Backbone interact. energy: -0.182 local terms energy: -128.410672 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 3.361 (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: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -414.856288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.856288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.108472 (E_RNA) where: Base-Base interactions energy: -294.263 where: short stacking energy: -113.272 Base-Backbone interact. energy: -0.622 local terms energy: -126.223216 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 6.252 (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: 16 Temperature: 1.200000 Total energy: -415.615902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.615902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.566634 (E_RNA) where: Base-Base interactions energy: -302.831 where: short stacking energy: -108.342 Base-Backbone interact. energy: 1.392 local terms energy: -120.127484 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -31.923 Dist. restrs. and SS energy: 5.951 (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: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -397.780672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.780672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.300360 (E_RNA) where: Base-Base interactions energy: -275.941 where: short stacking energy: -95.010 Base-Backbone interact. energy: 0.725 local terms energy: -127.083542 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -338.962809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.962809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.411636 (E_RNA) where: Base-Base interactions energy: -248.084 where: short stacking energy: -86.652 Base-Backbone interact. energy: -0.092 local terms energy: -99.235243 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 8.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -318.146361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.146361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.771660 (E_RNA) where: Base-Base interactions energy: -232.985 where: short stacking energy: -95.563 Base-Backbone interact. energy: 2.362 local terms energy: -101.149055 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -27.530 Dist. restrs. and SS energy: 13.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -536.795014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.795014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.785647 (E_RNA) where: Base-Base interactions energy: -371.545 where: short stacking energy: -141.389 Base-Backbone interact. energy: -0.209 local terms energy: -167.031591 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -42.867 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: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -496.447429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.447429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.060216 (E_RNA) where: Base-Base interactions energy: -350.866 where: short stacking energy: -118.853 Base-Backbone interact. energy: -0.308 local terms energy: -148.885345 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -464.268336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.268336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.876000 (E_RNA) where: Base-Base interactions energy: -322.471 where: short stacking energy: -129.447 Base-Backbone interact. energy: -1.826 local terms energy: -147.578634 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 7.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -460.833565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.833565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.069441 (E_RNA) where: Base-Base interactions energy: -321.735 where: short stacking energy: -121.988 Base-Backbone interact. energy: -0.084 local terms energy: -143.250388 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -32.716 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -452.967095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.967095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.079714 (E_RNA) where: Base-Base interactions energy: -332.881 where: short stacking energy: -117.006 Base-Backbone interact. energy: 9.144 local terms energy: -132.343486 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -31.651 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: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -434.691573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.691573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.278166 (E_RNA) where: Base-Base interactions energy: -305.833 where: short stacking energy: -119.037 Base-Backbone interact. energy: -1.312 local terms energy: -133.133378 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 5.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -395.030775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.030775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.622670 (E_RNA) where: Base-Base interactions energy: -290.644 where: short stacking energy: -117.289 Base-Backbone interact. energy: 0.065 local terms energy: -114.043681 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 9.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -390.253002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.253002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.843522 (E_RNA) where: Base-Base interactions energy: -286.820 where: short stacking energy: -98.494 Base-Backbone interact. energy: 1.993 local terms energy: -116.016440 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 10.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -337.882006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.882006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.128507 (E_RNA) where: Base-Base interactions energy: -251.590 where: short stacking energy: -81.685 Base-Backbone interact. energy: 0.365 local terms energy: -90.903932 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -328.410829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.410829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.708802 (E_RNA) where: Base-Base interactions energy: -239.087 where: short stacking energy: -79.210 Base-Backbone interact. energy: 2.715 local terms energy: -99.336960 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -22.206 Dist. restrs. and SS energy: 7.298 (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: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -530.214697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.214697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.910460 (E_RNA) where: Base-Base interactions energy: -375.889 where: short stacking energy: -142.672 Base-Backbone interact. energy: -0.054 local terms energy: -154.966987 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -486.096013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.096013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.666558 (E_RNA) where: Base-Base interactions energy: -344.646 where: short stacking energy: -122.971 Base-Backbone interact. energy: -0.115 local terms energy: -142.905397 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -32.207 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: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -476.162329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.162329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.339682 (E_RNA) where: Base-Base interactions energy: -341.962 where: short stacking energy: -125.496 Base-Backbone interact. energy: 2.785 local terms energy: -140.162820 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -472.121606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.121606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.147424 (E_RNA) where: Base-Base interactions energy: -340.875 where: short stacking energy: -136.429 Base-Backbone interact. energy: -1.850 local terms energy: -133.423315 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -445.436965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.436965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.916676 (E_RNA) where: Base-Base interactions energy: -322.495 where: short stacking energy: -117.540 Base-Backbone interact. energy: -0.337 local terms energy: -128.085574 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -429.372155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.372155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.255038 (E_RNA) where: Base-Base interactions energy: -305.373 where: short stacking energy: -105.410 Base-Backbone interact. energy: -0.284 local terms energy: -125.598009 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -428.090429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.090429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.596413 (E_RNA) where: Base-Base interactions energy: -305.827 where: short stacking energy: -118.264 Base-Backbone interact. energy: -0.857 local terms energy: -127.912312 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 6.506 (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: 18 Temperature: 1.250000 Total energy: -388.539219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.539219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.815140 (E_RNA) where: Base-Base interactions energy: -274.666 where: short stacking energy: -99.725 Base-Backbone interact. energy: -0.076 local terms energy: -117.074019 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -323.478122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.478122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.581175 (E_RNA) where: Base-Base interactions energy: -224.607 where: short stacking energy: -77.709 Base-Backbone interact. energy: 1.243 local terms energy: -111.217002 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 11.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -351.359342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.359342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.707698 (E_RNA) where: Base-Base interactions energy: -252.963 where: short stacking energy: -83.908 Base-Backbone interact. energy: -0.332 local terms energy: -104.412964 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -19.351 Dist. restrs. and SS energy: 6.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -546.468310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.468310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.437354 (E_RNA) where: Base-Base interactions energy: -391.541 where: short stacking energy: -147.270 Base-Backbone interact. energy: -0.116 local terms energy: -156.566075 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -477.153798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.153798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.663691 (E_RNA) where: Base-Base interactions energy: -342.301 where: short stacking energy: -124.398 Base-Backbone interact. energy: -0.027 local terms energy: -137.335571 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -36.745 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: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -466.932190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.932190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.115097 (E_RNA) where: Base-Base interactions energy: -335.312 where: short stacking energy: -128.265 Base-Backbone interact. energy: -0.881 local terms energy: -134.921612 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -461.551928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.551928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.529250 (E_RNA) where: Base-Base interactions energy: -321.176 where: short stacking energy: -126.080 Base-Backbone interact. energy: -1.744 local terms energy: -143.609621 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -471.928184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.928184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.482485 (E_RNA) where: Base-Base interactions energy: -330.787 where: short stacking energy: -127.454 Base-Backbone interact. energy: -1.153 local terms energy: -144.542237 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -39.375 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: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -439.830322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.830322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.843072 (E_RNA) where: Base-Base interactions energy: -317.270 where: short stacking energy: -124.356 Base-Backbone interact. energy: 0.562 local terms energy: -127.134637 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -419.216672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.216672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.966526 (E_RNA) where: Base-Base interactions energy: -309.312 where: short stacking energy: -95.604 Base-Backbone interact. energy: -0.465 local terms energy: -112.190035 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -26.210 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -375.803546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.803546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.630327 (E_RNA) where: Base-Base interactions energy: -269.898 where: short stacking energy: -102.290 Base-Backbone interact. energy: -0.780 local terms energy: -116.952650 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 11.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -330.691196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.691196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.446511 (E_RNA) where: Base-Base interactions energy: -236.054 where: short stacking energy: -95.631 Base-Backbone interact. energy: 2.760 local terms energy: -113.151882 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 15.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -336.647323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.647323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.484888 (E_RNA) where: Base-Base interactions energy: -243.860 where: short stacking energy: -88.820 Base-Backbone interact. energy: 4.546 local terms energy: -101.170390 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -23.645 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: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -545.052479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.052479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.308180 (E_RNA) where: Base-Base interactions energy: -388.960 where: short stacking energy: -153.116 Base-Backbone interact. energy: -0.005 local terms energy: -156.343292 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -46.032 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: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -485.161374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.161374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.416857 (E_RNA) where: Base-Base interactions energy: -346.310 where: short stacking energy: -117.259 Base-Backbone interact. energy: -0.003 local terms energy: -141.104217 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -462.111541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.111541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.184395 (E_RNA) where: Base-Base interactions energy: -329.872 where: short stacking energy: -120.849 Base-Backbone interact. energy: 2.210 local terms energy: -136.521754 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 2.073 (S_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: 20 Temperature: 1.050000 Total energy: -445.945565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.945565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.300922 (E_RNA) where: Base-Base interactions energy: -318.227 where: short stacking energy: -123.255 Base-Backbone interact. energy: -1.220 local terms energy: -132.853537 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 6.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -450.337959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.337959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.814887 (E_RNA) where: Base-Base interactions energy: -328.758 where: short stacking energy: -127.355 Base-Backbone interact. energy: 0.965 local terms energy: -126.021466 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -456.674238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.674238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.904990 (E_RNA) where: Base-Base interactions energy: -336.040 where: short stacking energy: -116.758 Base-Backbone interact. energy: -0.119 local terms energy: -126.102781 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -418.095169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.095169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.896026 (E_RNA) where: Base-Base interactions energy: -299.862 where: short stacking energy: -109.538 Base-Backbone interact. energy: -0.425 local terms energy: -122.609290 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -30.238 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -365.335598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.335598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.554124 (E_RNA) where: Base-Base interactions energy: -278.051 where: short stacking energy: -91.689 Base-Backbone interact. energy: -0.110 local terms energy: -93.392564 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -25.952 Dist. restrs. and SS energy: 6.219 (S_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: 20 Temperature: 1.300000 Total energy: -315.935939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.935939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.363472 (E_RNA) where: Base-Base interactions energy: -238.631 where: short stacking energy: -86.444 Base-Backbone interact. energy: 2.402 local terms energy: -91.135281 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 11.428 (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: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -363.003026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.003026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.610463 (E_RNA) where: Base-Base interactions energy: -257.005 where: short stacking energy: -93.232 Base-Backbone interact. energy: 0.191 local terms energy: -110.796544 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -548.499004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.499004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.741668 (E_RNA) where: Base-Base interactions energy: -389.143 where: short stacking energy: -153.416 Base-Backbone interact. energy: -0.001 local terms energy: -159.598260 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -487.002697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.002697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.171113 (E_RNA) where: Base-Base interactions energy: -348.078 where: short stacking energy: -131.296 Base-Backbone interact. energy: -0.034 local terms energy: -142.059553 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -468.965069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.965069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.111645 (E_RNA) where: Base-Base interactions energy: -325.436 where: short stacking energy: -123.808 Base-Backbone interact. energy: 0.683 local terms energy: -145.357966 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -36.429 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: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -456.963343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.963343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.366799 (E_RNA) where: Base-Base interactions energy: -330.672 where: short stacking energy: -119.073 Base-Backbone interact. energy: -1.641 local terms energy: -126.053709 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -446.981059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.981059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.744822 (E_RNA) where: Base-Base interactions energy: -325.918 where: short stacking energy: -117.365 Base-Backbone interact. energy: -1.795 local terms energy: -125.032390 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -454.708886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.708886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.604969 (E_RNA) where: Base-Base interactions energy: -326.050 where: short stacking energy: -116.910 Base-Backbone interact. energy: 1.351 local terms energy: -131.905015 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -435.463908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.463908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.503624 (E_RNA) where: Base-Base interactions energy: -295.989 where: short stacking energy: -119.544 Base-Backbone interact. energy: -0.120 local terms energy: -146.394672 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 7.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -368.532070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.532070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.874646 (E_RNA) where: Base-Base interactions energy: -264.816 where: short stacking energy: -98.138 Base-Backbone interact. energy: -0.920 local terms energy: -109.139219 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -27.898 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -341.317450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.317450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.507004 (E_RNA) where: Base-Base interactions energy: -243.156 where: short stacking energy: -95.034 Base-Backbone interact. energy: -0.080 local terms energy: -114.271046 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 16.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -366.344288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.344288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.150682 (E_RNA) where: Base-Base interactions energy: -282.532 where: short stacking energy: -97.898 Base-Backbone interact. energy: -0.860 local terms energy: -85.758398 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -11.172 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -563.179552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.179552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.511135 (E_RNA) where: Base-Base interactions energy: -396.213 where: short stacking energy: -157.706 Base-Backbone interact. energy: -0.158 local terms energy: -167.152590 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -504.376929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.376929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.998027 (E_RNA) where: Base-Base interactions energy: -363.272 where: short stacking energy: -140.053 Base-Backbone interact. energy: 0.088 local terms energy: -142.814600 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -468.833375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.833375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.301527 (E_RNA) where: Base-Base interactions energy: -333.989 where: short stacking energy: -128.473 Base-Backbone interact. energy: -0.527 local terms energy: -140.784868 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -34.320 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: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -464.649805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.649805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.743288 (E_RNA) where: Base-Base interactions energy: -338.810 where: short stacking energy: -126.586 Base-Backbone interact. energy: -0.453 local terms energy: -128.480103 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -466.918195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.918195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.177259 (E_RNA) where: Base-Base interactions energy: -328.787 where: short stacking energy: -121.914 Base-Backbone interact. energy: 2.433 local terms energy: -142.823133 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -30.917 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: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -442.657882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.657882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.698545 (E_RNA) where: Base-Base interactions energy: -315.609 where: short stacking energy: -122.486 Base-Backbone interact. energy: -1.704 local terms energy: -131.385540 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -411.179878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.179878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.972170 (E_RNA) where: Base-Base interactions energy: -302.297 where: short stacking energy: -108.788 Base-Backbone interact. energy: 4.927 local terms energy: -121.602062 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 7.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -428.070837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.070837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.108680 (E_RNA) where: Base-Base interactions energy: -314.585 where: short stacking energy: -111.792 Base-Backbone interact. energy: -1.272 local terms energy: -119.251964 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 7.038 (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: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -375.928771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.928771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.475241 (E_RNA) where: Base-Base interactions energy: -275.247 where: short stacking energy: -102.236 Base-Backbone interact. energy: -0.759 local terms energy: -102.469553 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -325.085161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.085161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.246134 (E_RNA) where: Base-Base interactions energy: -231.574 where: short stacking energy: -78.706 Base-Backbone interact. energy: -0.248 local terms energy: -99.424423 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -20.345 Dist. restrs. and SS energy: 6.161 (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: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -560.699095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.699095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.898746 (E_RNA) where: Base-Base interactions energy: -386.948 where: short stacking energy: -155.535 Base-Backbone interact. energy: -0.002 local terms energy: -173.948919 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -51.063 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: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -482.109776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.109776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.399841 (E_RNA) where: Base-Base interactions energy: -342.522 where: short stacking energy: -137.084 Base-Backbone interact. energy: -0.645 local terms energy: -145.233489 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 6.290 (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: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -493.841723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.841723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.008209 (E_RNA) where: Base-Base interactions energy: -361.901 where: short stacking energy: -126.746 Base-Backbone interact. energy: -0.016 local terms energy: -134.091572 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -479.444739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.444739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.304822 (E_RNA) where: Base-Base interactions energy: -342.485 where: short stacking energy: -129.157 Base-Backbone interact. energy: -0.800 local terms energy: -137.019552 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -464.421795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.421795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.133909 (E_RNA) where: Base-Base interactions energy: -333.938 where: short stacking energy: -129.387 Base-Backbone interact. energy: 0.494 local terms energy: -134.690655 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 3.712 (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: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -403.268030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.268030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.613925 (E_RNA) where: Base-Base interactions energy: -286.325 where: short stacking energy: -99.285 Base-Backbone interact. energy: 0.322 local terms energy: -118.610844 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -435.445983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.445983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.122351 (E_RNA) where: Base-Base interactions energy: -308.336 where: short stacking energy: -111.974 Base-Backbone interact. energy: -0.685 local terms energy: -131.100920 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -433.793447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.793447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.130741 (E_RNA) where: Base-Base interactions energy: -324.351 where: short stacking energy: -121.266 Base-Backbone interact. energy: -1.112 local terms energy: -114.668115 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 6.337 (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: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -397.679944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.679944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.364726 (E_RNA) where: Base-Base interactions energy: -286.862 where: short stacking energy: -100.487 Base-Backbone interact. energy: 3.403 local terms energy: -117.905190 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: 3.685 (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: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -318.314552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.314552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.144668 (E_RNA) where: Base-Base interactions energy: -238.861 where: short stacking energy: -97.184 Base-Backbone interact. energy: 0.268 local terms energy: -91.551971 where: bonds (distance) C4'-P energy: -5.534 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 11.830 (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: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -556.342891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.342891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.652000 (E_RNA) where: Base-Base interactions energy: -400.092 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.255 local terms energy: -156.304953 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -500.858101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.858101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.695893 (E_RNA) where: Base-Base interactions energy: -355.916 where: short stacking energy: -136.309 Base-Backbone interact. energy: -0.284 local terms energy: -148.496357 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -42.767 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: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -492.802987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.802987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.271117 (E_RNA) where: Base-Base interactions energy: -357.930 where: short stacking energy: -122.623 Base-Backbone interact. energy: -0.061 local terms energy: -139.265923 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -483.597071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.597071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.194557 (E_RNA) where: Base-Base interactions energy: -341.544 where: short stacking energy: -125.060 Base-Backbone interact. energy: -0.439 local terms energy: -142.212147 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -429.258970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.258970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.042071 (E_RNA) where: Base-Base interactions energy: -298.505 where: short stacking energy: -112.759 Base-Backbone interact. energy: -0.312 local terms energy: -132.225562 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -459.964504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.964504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.989165 (E_RNA) where: Base-Base interactions energy: -326.091 where: short stacking energy: -121.475 Base-Backbone interact. energy: 1.434 local terms energy: -138.332773 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 3.025 (S_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: 24 Temperature: 1.200000 Total energy: -435.967103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.967103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.101456 (E_RNA) where: Base-Base interactions energy: -312.452 where: short stacking energy: -114.769 Base-Backbone interact. energy: -1.316 local terms energy: -126.333194 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -412.768337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.768337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.326996 (E_RNA) where: Base-Base interactions energy: -296.967 where: short stacking energy: -114.653 Base-Backbone interact. energy: 0.092 local terms energy: -122.451708 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -381.619193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.619193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.830748 (E_RNA) where: Base-Base interactions energy: -283.477 where: short stacking energy: -99.119 Base-Backbone interact. energy: 0.704 local terms energy: -100.057658 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -23.565 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: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -345.541689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.541689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.082390 (E_RNA) where: Base-Base interactions energy: -256.366 where: short stacking energy: -91.800 Base-Backbone interact. energy: -0.345 local terms energy: -96.371886 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -23.234 Dist. restrs. and SS energy: 7.541 (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: 25 Temperature: 0.900000 Total energy: -558.787394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.787394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.162426 (E_RNA) where: Base-Base interactions energy: -395.683 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.259 local terms energy: -163.220556 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -498.564042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.564042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.757845 (E_RNA) where: Base-Base interactions energy: -361.777 where: short stacking energy: -134.609 Base-Backbone interact. energy: -0.103 local terms energy: -138.877925 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -490.042468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.042468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.530546 (E_RNA) where: Base-Base interactions energy: -365.640 where: short stacking energy: -141.187 Base-Backbone interact. energy: -1.213 local terms energy: -127.677743 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -489.112527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.112527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.659129 (E_RNA) where: Base-Base interactions energy: -345.741 where: short stacking energy: -134.366 Base-Backbone interact. energy: -0.623 local terms energy: -144.295336 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -418.414468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.414468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.009216 (E_RNA) where: Base-Base interactions energy: -298.879 where: short stacking energy: -111.203 Base-Backbone interact. energy: 1.035 local terms energy: -132.165177 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -32.369 Dist. restrs. and SS energy: 11.595 (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: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -441.041152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.041152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.986043 (E_RNA) where: Base-Base interactions energy: -308.563 where: short stacking energy: -117.417 Base-Backbone interact. energy: -0.073 local terms energy: -134.350294 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -32.358 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: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -414.351137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.351137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.915926 (E_RNA) where: Base-Base interactions energy: -311.922 where: short stacking energy: -115.393 Base-Backbone interact. energy: 1.128 local terms energy: -112.122352 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 8.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -427.195070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.195070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.821909 (E_RNA) where: Base-Base interactions energy: -311.452 where: short stacking energy: -117.835 Base-Backbone interact. energy: -1.049 local terms energy: -118.320532 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -394.950524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.950524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.702807 (E_RNA) where: Base-Base interactions energy: -283.576 where: short stacking energy: -98.035 Base-Backbone interact. energy: -0.162 local terms energy: -112.964409 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -357.217787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.217787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.182723 (E_RNA) where: Base-Base interactions energy: -254.754 where: short stacking energy: -95.875 Base-Backbone interact. energy: 1.978 local terms energy: -114.407221 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 9.965 (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: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -564.861485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.861485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.252807 (E_RNA) where: Base-Base interactions energy: -394.184 where: short stacking energy: -161.413 Base-Backbone interact. energy: -0.005 local terms energy: -171.081011 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -510.022383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.022383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.064994 (E_RNA) where: Base-Base interactions energy: -377.265 where: short stacking energy: -143.510 Base-Backbone interact. energy: -0.178 local terms energy: -136.078259 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -484.144561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.144561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.586222 (E_RNA) where: Base-Base interactions energy: -348.855 where: short stacking energy: -124.880 Base-Backbone interact. energy: 0.024 local terms energy: -135.755562 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -459.337217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.337217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.442373 (E_RNA) where: Base-Base interactions energy: -329.013 where: short stacking energy: -118.380 Base-Backbone interact. energy: -0.552 local terms energy: -131.877667 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -456.497692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.497692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.254519 (E_RNA) where: Base-Base interactions energy: -333.222 where: short stacking energy: -129.193 Base-Backbone interact. energy: -0.431 local terms energy: -124.601483 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 1.757 (S_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: -406.973303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.973303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.864277 (E_RNA) where: Base-Base interactions energy: -283.378 where: short stacking energy: -110.052 Base-Backbone interact. energy: -0.818 local terms energy: -127.668389 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -417.348734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.348734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.993169 (E_RNA) where: Base-Base interactions energy: -301.797 where: short stacking energy: -116.956 Base-Backbone interact. energy: -1.180 local terms energy: -120.480484 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -387.384153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.384153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.952339 (E_RNA) where: Base-Base interactions energy: -276.588 where: short stacking energy: -107.123 Base-Backbone interact. energy: -0.426 local terms energy: -116.937900 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -29.230 Dist. restrs. and SS energy: 6.568 (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: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -415.714537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.714537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.462387 (E_RNA) where: Base-Base interactions energy: -293.162 where: short stacking energy: -101.698 Base-Backbone interact. energy: 0.086 local terms energy: -126.386371 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -380.489832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.489832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.586041 (E_RNA) where: Base-Base interactions energy: -282.064 where: short stacking energy: -100.796 Base-Backbone interact. energy: 2.387 local terms energy: -102.909321 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -23.599 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -557.779411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.779411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.989289 (E_RNA) where: Base-Base interactions energy: -400.104 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.298 local terms energy: -157.586512 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -47.812 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: 27 Temperature: 0.950000 Total energy: -513.115974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.115974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.561305 (E_RNA) where: Base-Base interactions energy: -372.223 where: short stacking energy: -139.302 Base-Backbone interact. energy: -0.221 local terms energy: -143.117530 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 2.445 (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: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -488.484354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.484354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.045405 (E_RNA) where: Base-Base interactions energy: -352.082 where: short stacking energy: -139.142 Base-Backbone interact. energy: -0.309 local terms energy: -138.654237 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -38.068 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: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -462.754072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.754072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.292554 (E_RNA) where: Base-Base interactions energy: -330.743 where: short stacking energy: -119.229 Base-Backbone interact. energy: -0.131 local terms energy: -133.418593 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -456.282591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.282591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.937348 (E_RNA) where: Base-Base interactions energy: -332.517 where: short stacking energy: -113.588 Base-Backbone interact. energy: -0.276 local terms energy: -124.144430 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -427.526860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.526860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.735759 (E_RNA) where: Base-Base interactions energy: -304.191 where: short stacking energy: -114.593 Base-Backbone interact. energy: -1.317 local terms energy: -124.228744 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 2.209 (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: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -397.872409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.872409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.036293 (E_RNA) where: Base-Base interactions energy: -296.207 where: short stacking energy: -103.909 Base-Backbone interact. energy: 3.181 local terms energy: -110.471455 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -27.232 Dist. restrs. and SS energy: 5.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -422.665091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.665091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.975313 (E_RNA) where: Base-Base interactions energy: -304.803 where: short stacking energy: -111.574 Base-Backbone interact. energy: -0.679 local terms energy: -121.493897 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -401.905917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.905917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.744116 (E_RNA) where: Base-Base interactions energy: -288.688 where: short stacking energy: -98.429 Base-Backbone interact. energy: -0.681 local terms energy: -116.374508 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -32.278 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: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -360.223837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.223837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.688505 (E_RNA) where: Base-Base interactions energy: -265.198 where: short stacking energy: -94.728 Base-Backbone interact. energy: -0.114 local terms energy: -100.376656 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 5.465 (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: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -564.703641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.703641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.917283 (E_RNA) where: Base-Base interactions energy: -399.903 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.003 local terms energy: -165.011018 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -52.479 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: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -527.755778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.755778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.794411 (E_RNA) where: Base-Base interactions energy: -383.131 where: short stacking energy: -141.550 Base-Backbone interact. energy: -0.409 local terms energy: -147.254352 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -492.578716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.578716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.036027 (E_RNA) where: Base-Base interactions energy: -351.454 where: short stacking energy: -130.832 Base-Backbone interact. energy: -1.257 local terms energy: -142.324429 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -461.891151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.891151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.383846 (E_RNA) where: Base-Base interactions energy: -336.603 where: short stacking energy: -112.322 Base-Backbone interact. energy: -0.255 local terms energy: -127.525222 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -468.051477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.051477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.264010 (E_RNA) where: Base-Base interactions energy: -334.421 where: short stacking energy: -122.046 Base-Backbone interact. energy: 0.314 local terms energy: -134.156384 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -34.687 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: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -438.166302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.166302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.232654 (E_RNA) where: Base-Base interactions energy: -313.167 where: short stacking energy: -121.820 Base-Backbone interact. energy: -0.274 local terms energy: -126.791823 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 2.066 (S_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: 28 Temperature: 1.200000 Total energy: -420.840369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.840369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.507667 (E_RNA) where: Base-Base interactions energy: -311.285 where: short stacking energy: -120.393 Base-Backbone interact. energy: 1.229 local terms energy: -113.451210 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -30.931 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -431.138287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.138287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.101851 (E_RNA) where: Base-Base interactions energy: -313.066 where: short stacking energy: -119.424 Base-Backbone interact. energy: -2.400 local terms energy: -120.969327 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -415.422473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.422473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.275884 (E_RNA) where: Base-Base interactions energy: -301.433 where: short stacking energy: -112.548 Base-Backbone interact. energy: -0.154 local terms energy: -116.688827 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -360.047291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.047291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.577960 (E_RNA) where: Base-Base interactions energy: -271.344 where: short stacking energy: -84.481 Base-Backbone interact. energy: 0.677 local terms energy: -96.617243 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -25.231 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -556.630174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.630174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.742658 (E_RNA) where: Base-Base interactions energy: -394.277 where: short stacking energy: -159.385 Base-Backbone interact. energy: -0.002 local terms energy: -162.462802 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -493.221133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.221133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.360419 (E_RNA) where: Base-Base interactions energy: -365.862 where: short stacking energy: -130.859 Base-Backbone interact. energy: -0.227 local terms energy: -128.271347 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -33.081 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: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -515.228042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.228042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.902691 (E_RNA) where: Base-Base interactions energy: -368.294 where: short stacking energy: -144.929 Base-Backbone interact. energy: -0.412 local terms energy: -151.292242 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -488.762269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.762269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.056818 (E_RNA) where: Base-Base interactions energy: -352.412 where: short stacking energy: -137.503 Base-Backbone interact. energy: 0.502 local terms energy: -138.147754 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -444.339478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.339478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.243054 (E_RNA) where: Base-Base interactions energy: -317.768 where: short stacking energy: -118.433 Base-Backbone interact. energy: -0.407 local terms energy: -128.067661 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -32.412 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -454.603531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.603531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.329852 (E_RNA) where: Base-Base interactions energy: -326.862 where: short stacking energy: -125.255 Base-Backbone interact. energy: -0.828 local terms energy: -130.639379 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -433.588481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.588481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.976596 (E_RNA) where: Base-Base interactions energy: -315.755 where: short stacking energy: -113.872 Base-Backbone interact. energy: -0.836 local terms energy: -118.384839 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -28.961 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -437.174816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.174816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.571547 (E_RNA) where: Base-Base interactions energy: -316.133 where: short stacking energy: -119.017 Base-Backbone interact. energy: -0.997 local terms energy: -129.441138 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 9.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -424.279958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.279958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.484832 (E_RNA) where: Base-Base interactions energy: -312.422 where: short stacking energy: -113.460 Base-Backbone interact. energy: 0.418 local terms energy: -115.480167 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -29.370 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -363.992815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.992815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.927585 (E_RNA) where: Base-Base interactions energy: -262.479 where: short stacking energy: -92.855 Base-Backbone interact. energy: 0.499 local terms energy: -106.947474 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -18.279 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -572.067847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.067847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.131590 (E_RNA) where: Base-Base interactions energy: -406.387 where: short stacking energy: -165.139 Base-Backbone interact. energy: -0.003 local terms energy: -165.741482 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -52.112 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: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -500.968838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.968838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.822363 (E_RNA) where: Base-Base interactions energy: -366.559 where: short stacking energy: -138.331 Base-Backbone interact. energy: -1.915 local terms energy: -134.348830 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -499.945412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.945412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.374679 (E_RNA) where: Base-Base interactions energy: -364.652 where: short stacking energy: -136.651 Base-Backbone interact. energy: -0.220 local terms energy: -135.502318 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -528.231977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.231977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.545095 (E_RNA) where: Base-Base interactions energy: -379.131 where: short stacking energy: -149.207 Base-Backbone interact. energy: -0.003 local terms energy: -152.411181 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -459.828362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.828362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.037355 (E_RNA) where: Base-Base interactions energy: -333.430 where: short stacking energy: -123.715 Base-Backbone interact. energy: 0.303 local terms energy: -130.911114 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -37.014 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: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -463.837629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.837629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.128334 (E_RNA) where: Base-Base interactions energy: -328.905 where: short stacking energy: -120.213 Base-Backbone interact. energy: -1.191 local terms energy: -134.032976 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -438.287722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.287722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.546318 (E_RNA) where: Base-Base interactions energy: -315.785 where: short stacking energy: -114.638 Base-Backbone interact. energy: -1.490 local terms energy: -125.270949 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -402.526079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.526079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.824326 (E_RNA) where: Base-Base interactions energy: -280.857 where: short stacking energy: -97.935 Base-Backbone interact. energy: 0.124 local terms energy: -124.091156 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -31.267 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: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -434.618865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.618865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.636543 (E_RNA) where: Base-Base interactions energy: -316.280 where: short stacking energy: -126.042 Base-Backbone interact. energy: -1.480 local terms energy: -120.877031 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -341.746623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.746623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.582028 (E_RNA) where: Base-Base interactions energy: -239.616 where: short stacking energy: -87.592 Base-Backbone interact. energy: 0.396 local terms energy: -108.361257 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -23.287 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -561.086182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.086182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.536780 (E_RNA) where: Base-Base interactions energy: -397.281 where: short stacking energy: -157.873 Base-Backbone interact. energy: -0.001 local terms energy: -164.254776 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -509.904336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.904336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.414843 (E_RNA) where: Base-Base interactions energy: -364.130 where: short stacking energy: -132.909 Base-Backbone interact. energy: -1.247 local terms energy: -145.037509 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -38.677 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: 31 Temperature: 1.000000 Total energy: -496.930237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.930237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.105712 (E_RNA) where: Base-Base interactions energy: -352.880 where: short stacking energy: -139.919 Base-Backbone interact. energy: -1.844 local terms energy: -147.381651 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -514.772752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.772752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.908932 (E_RNA) where: Base-Base interactions energy: -372.074 where: short stacking energy: -141.132 Base-Backbone interact. energy: -0.570 local terms energy: -145.264624 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 3.136 (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: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -456.437524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.437524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.066926 (E_RNA) where: Base-Base interactions energy: -339.351 where: short stacking energy: -124.963 Base-Backbone interact. energy: 2.218 local terms energy: -121.934425 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -32.354 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -456.796247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.796247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.143001 (E_RNA) where: Base-Base interactions energy: -315.598 where: short stacking energy: -116.133 Base-Backbone interact. energy: -1.041 local terms energy: -142.503539 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -33.770 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: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -426.106552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.106552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.992124 (E_RNA) where: Base-Base interactions energy: -316.431 where: short stacking energy: -115.169 Base-Backbone interact. energy: -0.988 local terms energy: -114.677332 where: bonds (distance) C4'-P energy: -10.789 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 5.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -439.670401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.670401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.980982 (E_RNA) where: Base-Base interactions energy: -322.283 where: short stacking energy: -125.143 Base-Backbone interact. energy: 2.028 local terms energy: -122.725997 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -399.192000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.192000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.137517 (E_RNA) where: Base-Base interactions energy: -281.225 where: short stacking energy: -95.519 Base-Backbone interact. energy: -0.443 local terms energy: -121.469126 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 3.946 (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: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -336.536987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.536987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.598878 (E_RNA) where: Base-Base interactions energy: -228.420 where: short stacking energy: -94.852 Base-Backbone interact. energy: -0.996 local terms energy: -118.183235 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 11.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -559.169873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.169873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.286303 (E_RNA) where: Base-Base interactions energy: -389.504 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.043 local terms energy: -169.739404 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -515.158755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.158755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.473744 (E_RNA) where: Base-Base interactions energy: -366.990 where: short stacking energy: -136.916 Base-Backbone interact. energy: -0.365 local terms energy: -148.119187 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -525.085310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.085310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.757324 (E_RNA) where: Base-Base interactions energy: -392.879 where: short stacking energy: -140.101 Base-Backbone interact. energy: -0.068 local terms energy: -134.810965 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -481.329444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.329444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.997075 (E_RNA) where: Base-Base interactions energy: -344.777 where: short stacking energy: -127.377 Base-Backbone interact. energy: 0.469 local terms energy: -139.689093 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -466.035710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.035710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.710339 (E_RNA) where: Base-Base interactions energy: -332.640 where: short stacking energy: -126.867 Base-Backbone interact. energy: 0.265 local terms energy: -139.336120 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 5.675 (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: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -457.954898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.954898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.961483 (E_RNA) where: Base-Base interactions energy: -325.717 where: short stacking energy: -120.075 Base-Backbone interact. energy: 0.131 local terms energy: -135.375476 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -455.334296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.334296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.063113 (E_RNA) where: Base-Base interactions energy: -324.001 where: short stacking energy: -117.576 Base-Backbone interact. energy: -0.051 local terms energy: -134.011303 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -431.918492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.918492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.721715 (E_RNA) where: Base-Base interactions energy: -319.678 where: short stacking energy: -113.805 Base-Backbone interact. energy: -1.032 local terms energy: -114.839615 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -365.112847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.112847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.896422 (E_RNA) where: Base-Base interactions energy: -254.083 where: short stacking energy: -86.872 Base-Backbone interact. energy: -0.165 local terms energy: -115.648396 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -24.768 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -362.896205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.896205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.814526 (E_RNA) where: Base-Base interactions energy: -271.662 where: short stacking energy: -90.183 Base-Backbone interact. energy: 7.527 local terms energy: -102.679345 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -23.483 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -565.772794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.772794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.883872 (E_RNA) where: Base-Base interactions energy: -398.315 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.008 local terms energy: -167.561109 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -49.621 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: 33 Temperature: 0.950000 Total energy: -536.358802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.358802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.518082 (E_RNA) where: Base-Base interactions energy: -380.255 where: short stacking energy: -142.157 Base-Backbone interact. energy: -0.055 local terms energy: -157.207841 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -498.263546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.263546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.980606 (E_RNA) where: Base-Base interactions energy: -362.052 where: short stacking energy: -134.105 Base-Backbone interact. energy: -0.201 local terms energy: -136.727767 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -470.400172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.400172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.144140 (E_RNA) where: Base-Base interactions energy: -337.429 where: short stacking energy: -129.184 Base-Backbone interact. energy: -2.174 local terms energy: -136.997227 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 5.744 (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: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -470.189781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.189781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.219052 (E_RNA) where: Base-Base interactions energy: -331.229 where: short stacking energy: -126.468 Base-Backbone interact. energy: 0.463 local terms energy: -141.570360 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -455.289144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.289144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.293903 (E_RNA) where: Base-Base interactions energy: -328.903 where: short stacking energy: -128.859 Base-Backbone interact. energy: 2.366 local terms energy: -130.757432 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -440.568358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.568358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.828914 (E_RNA) where: Base-Base interactions energy: -304.894 where: short stacking energy: -109.643 Base-Backbone interact. energy: -0.019 local terms energy: -136.916721 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -33.521 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -436.267393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.267393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.330818 (E_RNA) where: Base-Base interactions energy: -320.669 where: short stacking energy: -113.218 Base-Backbone interact. energy: 1.716 local terms energy: -118.378528 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -35.687 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: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -361.408058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.408058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.188495 (E_RNA) where: Base-Base interactions energy: -259.229 where: short stacking energy: -93.928 Base-Backbone interact. energy: 5.688 local terms energy: -114.647476 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -349.494716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.494716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.721305 (E_RNA) where: Base-Base interactions energy: -236.808 where: short stacking energy: -78.668 Base-Backbone interact. energy: -0.291 local terms energy: -117.622701 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -544.620686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.620686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.043345 (E_RNA) where: Base-Base interactions energy: -390.351 where: short stacking energy: -145.840 Base-Backbone interact. energy: -0.179 local terms energy: -156.513458 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -559.551489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.551489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.726509 (E_RNA) where: Base-Base interactions energy: -396.711 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.000 local terms energy: -163.015390 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -47.666 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: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -486.911720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.911720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.819055 (E_RNA) where: Base-Base interactions energy: -343.428 where: short stacking energy: -136.074 Base-Backbone interact. energy: -0.408 local terms energy: -146.982795 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -502.547142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.547142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.804520 (E_RNA) where: Base-Base interactions energy: -367.490 where: short stacking energy: -140.859 Base-Backbone interact. energy: 1.111 local terms energy: -136.425564 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -40.460 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: 34 Temperature: 1.100000 Total energy: -468.915910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.915910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.669006 (E_RNA) where: Base-Base interactions energy: -329.424 where: short stacking energy: -121.620 Base-Backbone interact. energy: -0.299 local terms energy: -141.945919 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -457.730238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.730238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.488693 (E_RNA) where: Base-Base interactions energy: -328.675 where: short stacking energy: -123.658 Base-Backbone interact. energy: -0.926 local terms energy: -131.368738 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -463.532629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.532629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.032607 (E_RNA) where: Base-Base interactions energy: -325.994 where: short stacking energy: -126.950 Base-Backbone interact. energy: 0.662 local terms energy: -139.700916 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -440.964355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.964355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.501827 (E_RNA) where: Base-Base interactions energy: -327.993 where: short stacking energy: -123.873 Base-Backbone interact. energy: -0.932 local terms energy: -116.099775 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -367.015802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.015802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.810702 (E_RNA) where: Base-Base interactions energy: -262.469 where: short stacking energy: -99.356 Base-Backbone interact. energy: 1.323 local terms energy: -114.663891 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -25.937 Dist. restrs. and SS energy: 8.795 (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: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -352.357075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.357075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.662471 (E_RNA) where: Base-Base interactions energy: -272.486 where: short stacking energy: -90.636 Base-Backbone interact. energy: 4.517 local terms energy: -89.692790 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -9.238 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -24.129 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: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -549.791322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.791322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.556536 (E_RNA) where: Base-Base interactions energy: -386.143 where: short stacking energy: -150.465 Base-Backbone interact. energy: 0.630 local terms energy: -166.043370 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -547.533396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.533396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.820737 (E_RNA) where: Base-Base interactions energy: -389.564 where: short stacking energy: -152.420 Base-Backbone interact. energy: -0.081 local terms energy: -158.780804 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -496.809889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.809889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.931423 (E_RNA) where: Base-Base interactions energy: -355.385 where: short stacking energy: -126.782 Base-Backbone interact. energy: 0.306 local terms energy: -142.658069 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -43.803 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -495.107804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.107804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.519452 (E_RNA) where: Base-Base interactions energy: -354.617 where: short stacking energy: -126.695 Base-Backbone interact. energy: 2.701 local terms energy: -143.603802 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -39.994 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: 35 Temperature: 1.100000 Total energy: -470.053586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.053586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.693394 (E_RNA) where: Base-Base interactions energy: -340.069 where: short stacking energy: -125.044 Base-Backbone interact. energy: 1.452 local terms energy: -135.847797 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -455.190745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.190745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.565423 (E_RNA) where: Base-Base interactions energy: -337.678 where: short stacking energy: -123.282 Base-Backbone interact. energy: -0.247 local terms energy: -118.639842 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -449.870792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.870792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.382759 (E_RNA) where: Base-Base interactions energy: -331.957 where: short stacking energy: -118.050 Base-Backbone interact. energy: -0.657 local terms energy: -121.450224 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -445.502946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.502946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.865814 (E_RNA) where: Base-Base interactions energy: -329.153 where: short stacking energy: -121.863 Base-Backbone interact. energy: -1.312 local terms energy: -116.400491 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -348.071057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.071057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.337654 (E_RNA) where: Base-Base interactions energy: -247.684 where: short stacking energy: -91.722 Base-Backbone interact. energy: -0.179 local terms energy: -106.474394 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: 6.267 (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: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -362.153496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.153496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.139807 (E_RNA) where: Base-Base interactions energy: -262.650 where: short stacking energy: -93.109 Base-Backbone interact. energy: -0.638 local terms energy: -104.852456 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -544.528072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.528072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.067410 (E_RNA) where: Base-Base interactions energy: -388.086 where: short stacking energy: -145.876 Base-Backbone interact. energy: -0.057 local terms energy: -157.924251 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -545.555761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.555761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.870496 (E_RNA) where: Base-Base interactions energy: -385.982 where: short stacking energy: -149.692 Base-Backbone interact. energy: -0.146 local terms energy: -159.742031 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -513.034114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.034114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.349564 (E_RNA) where: Base-Base interactions energy: -370.965 where: short stacking energy: -144.802 Base-Backbone interact. energy: -0.276 local terms energy: -142.108469 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -480.172801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.172801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.191542 (E_RNA) where: Base-Base interactions energy: -353.930 where: short stacking energy: -125.201 Base-Backbone interact. energy: 1.209 local terms energy: -128.470988 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -37.738 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: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -449.678049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.678049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.623186 (E_RNA) where: Base-Base interactions energy: -321.739 where: short stacking energy: -117.092 Base-Backbone interact. energy: -0.640 local terms energy: -130.244798 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -33.278 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: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -443.862302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.862302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.322949 (E_RNA) where: Base-Base interactions energy: -321.248 where: short stacking energy: -120.854 Base-Backbone interact. energy: -0.769 local terms energy: -130.305785 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -456.457239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.457239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.230306 (E_RNA) where: Base-Base interactions energy: -318.252 where: short stacking energy: -120.766 Base-Backbone interact. energy: -0.862 local terms energy: -140.116426 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -456.932845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.932845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.644140 (E_RNA) where: Base-Base interactions energy: -317.090 where: short stacking energy: -117.021 Base-Backbone interact. energy: -0.600 local terms energy: -143.421271 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.467 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -391.690460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.690460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.238814 (E_RNA) where: Base-Base interactions energy: -283.730 where: short stacking energy: -84.673 Base-Backbone interact. energy: -0.909 local terms energy: -114.600168 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 7.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -339.716533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.716533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.142291 (E_RNA) where: Base-Base interactions energy: -249.889 where: short stacking energy: -82.317 Base-Backbone interact. energy: -0.243 local terms energy: -102.010286 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -17.042 Dist. restrs. and SS energy: 12.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -553.838916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.838916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.176724 (E_RNA) where: Base-Base interactions energy: -390.345 where: short stacking energy: -148.897 Base-Backbone interact. energy: -0.164 local terms energy: -164.667604 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -45.073 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: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -550.202734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.202734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.424262 (E_RNA) where: Base-Base interactions energy: -395.956 where: short stacking energy: -159.546 Base-Backbone interact. energy: -0.006 local terms energy: -154.462014 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -50.610 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: 37 Temperature: 1.000000 Total energy: -494.436914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.436914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.998678 (E_RNA) where: Base-Base interactions energy: -360.973 where: short stacking energy: -134.134 Base-Backbone interact. energy: 0.353 local terms energy: -134.378299 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -481.476917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.476917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.044609 (E_RNA) where: Base-Base interactions energy: -339.684 where: short stacking energy: -127.891 Base-Backbone interact. energy: -1.672 local terms energy: -140.688750 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -39.919 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: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -455.425048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.425048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.746218 (E_RNA) where: Base-Base interactions energy: -330.677 where: short stacking energy: -122.381 Base-Backbone interact. energy: -0.345 local terms energy: -126.724014 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -471.552109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.552109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.812231 (E_RNA) where: Base-Base interactions energy: -344.003 where: short stacking energy: -126.247 Base-Backbone interact. energy: 0.152 local terms energy: -128.961201 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -431.914959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.914959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.798764 (E_RNA) where: Base-Base interactions energy: -313.657 where: short stacking energy: -120.610 Base-Backbone interact. energy: 2.223 local terms energy: -128.364471 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 7.884 (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: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -394.790218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.790218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.611431 (E_RNA) where: Base-Base interactions energy: -278.518 where: short stacking energy: -96.570 Base-Backbone interact. energy: 2.586 local terms energy: -120.678796 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -453.671485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.671485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.449623 (E_RNA) where: Base-Base interactions energy: -334.602 where: short stacking energy: -133.594 Base-Backbone interact. energy: -0.941 local terms energy: -123.614441 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -331.645294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.645294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.952481 (E_RNA) where: Base-Base interactions energy: -235.025 where: short stacking energy: -90.811 Base-Backbone interact. energy: -0.817 local terms energy: -106.110300 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -21.956 Dist. restrs. and SS energy: 10.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -552.163854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.163854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.729922 (E_RNA) where: Base-Base interactions energy: -394.239 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.004 local terms energy: -158.487390 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -49.166 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: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -532.059945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.059945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.107075 (E_RNA) where: Base-Base interactions energy: -372.588 where: short stacking energy: -147.258 Base-Backbone interact. energy: -0.127 local terms energy: -161.391976 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -44.127 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: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -489.333449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.333449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.891970 (E_RNA) where: Base-Base interactions energy: -351.326 where: short stacking energy: -138.976 Base-Backbone interact. energy: 0.699 local terms energy: -145.058876 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 5.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -490.658359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.658359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.239164 (E_RNA) where: Base-Base interactions energy: -352.878 where: short stacking energy: -137.812 Base-Backbone interact. energy: -1.324 local terms energy: -137.037198 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -467.159178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.159178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.873830 (E_RNA) where: Base-Base interactions energy: -337.910 where: short stacking energy: -125.322 Base-Backbone interact. energy: 0.012 local terms energy: -131.975850 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -466.780620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.780620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.765133 (E_RNA) where: Base-Base interactions energy: -334.850 where: short stacking energy: -131.967 Base-Backbone interact. energy: 0.283 local terms energy: -136.156705 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -452.811802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.811802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.838285 (E_RNA) where: Base-Base interactions energy: -332.553 where: short stacking energy: -120.742 Base-Backbone interact. energy: 3.461 local terms energy: -127.746310 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -375.214711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.214711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.684175 (E_RNA) where: Base-Base interactions energy: -269.076 where: short stacking energy: -93.893 Base-Backbone interact. energy: -0.104 local terms energy: -110.504304 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -24.383 Dist. restrs. and SS energy: 4.469 (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: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -449.459827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.459827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.644190 (E_RNA) where: Base-Base interactions energy: -335.439 where: short stacking energy: -128.191 Base-Backbone interact. energy: -1.608 local terms energy: -119.061116 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.464 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -317.947550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.947550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.200717 (E_RNA) where: Base-Base interactions energy: -211.606 where: short stacking energy: -78.430 Base-Backbone interact. energy: -0.203 local terms energy: -122.391700 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -28.260 Dist. restrs. and SS energy: 16.253 (S_DIST_RNA) chem. 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: -552.357201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.357201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.476660 (E_RNA) where: Base-Base interactions energy: -385.961 where: short stacking energy: -153.652 Base-Backbone interact. energy: -0.001 local terms energy: -166.694026 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -500.436864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.436864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.937344 (E_RNA) where: Base-Base interactions energy: -355.294 where: short stacking energy: -138.917 Base-Backbone interact. energy: -0.474 local terms energy: -147.985671 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -522.843280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.843280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.233023 (E_RNA) where: Base-Base interactions energy: -383.168 where: short stacking energy: -146.328 Base-Backbone interact. energy: -0.075 local terms energy: -141.512368 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -488.238321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.238321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.807250 (E_RNA) where: Base-Base interactions energy: -358.310 where: short stacking energy: -132.788 Base-Backbone interact. energy: 0.205 local terms energy: -130.702108 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -36.152 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: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -460.151377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.151377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.482374 (E_RNA) where: Base-Base interactions energy: -337.661 where: short stacking energy: -125.603 Base-Backbone interact. energy: -0.540 local terms energy: -124.281423 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -453.686660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.686660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.425056 (E_RNA) where: Base-Base interactions energy: -325.654 where: short stacking energy: -124.985 Base-Backbone interact. energy: 2.216 local terms energy: -134.987244 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -452.461770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.461770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.463154 (E_RNA) where: Base-Base interactions energy: -328.442 where: short stacking energy: -119.611 Base-Backbone interact. energy: -0.381 local terms energy: -125.864017 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -450.915835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.915835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.685703 (E_RNA) where: Base-Base interactions energy: -338.666 where: short stacking energy: -128.581 Base-Backbone interact. energy: -2.080 local terms energy: -115.066197 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -370.089399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.089399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.537542 (E_RNA) where: Base-Base interactions energy: -276.847 where: short stacking energy: -92.631 Base-Backbone interact. energy: -0.774 local terms energy: -95.916709 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -345.572512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.572512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.300988 (E_RNA) where: Base-Base interactions energy: -242.704 where: short stacking energy: -89.997 Base-Backbone interact. energy: 4.970 local terms energy: -122.566804 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -27.640 Dist. restrs. and SS energy: 14.728 (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: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -564.673150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.673150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.745981 (E_RNA) where: Base-Base interactions energy: -396.047 where: short stacking energy: -155.899 Base-Backbone interact. energy: -0.242 local terms energy: -168.456841 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -49.789 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: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -499.778378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.778378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.780893 (E_RNA) where: Base-Base interactions energy: -349.609 where: short stacking energy: -141.354 Base-Backbone interact. energy: -0.884 local terms energy: -152.980431 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -504.503757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.503757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.686898 (E_RNA) where: Base-Base interactions energy: -367.588 where: short stacking energy: -137.575 Base-Backbone interact. energy: -0.025 local terms energy: -137.074156 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -505.382448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.382448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.941280 (E_RNA) where: Base-Base interactions energy: -354.590 where: short stacking energy: -140.294 Base-Backbone interact. energy: -0.199 local terms energy: -152.676354 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -472.899453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.899453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.440290 (E_RNA) where: Base-Base interactions energy: -350.381 where: short stacking energy: -134.514 Base-Backbone interact. energy: 0.561 local terms energy: -126.619750 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -448.048678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.048678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.202180 (E_RNA) where: Base-Base interactions energy: -331.909 where: short stacking energy: -122.137 Base-Backbone interact. energy: -0.763 local terms energy: -123.530115 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 8.154 (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: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -488.243022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.243022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.998780 (E_RNA) where: Base-Base interactions energy: -344.038 where: short stacking energy: -131.034 Base-Backbone interact. energy: 1.049 local terms energy: -148.371581 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.362 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -438.176056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.176056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.514688 (E_RNA) where: Base-Base interactions energy: -313.465 where: short stacking energy: -108.144 Base-Backbone interact. energy: -0.932 local terms energy: -126.117583 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -377.593495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.593495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.662660 (E_RNA) where: Base-Base interactions energy: -275.768 where: short stacking energy: -103.105 Base-Backbone interact. energy: 1.216 local terms energy: -108.110514 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -26.141 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. 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: -334.002831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.002831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.949691 (E_RNA) where: Base-Base interactions energy: -235.390 where: short stacking energy: -80.895 Base-Backbone interact. energy: 2.817 local terms energy: -117.377325 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 15.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -557.202597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.202597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.613708 (E_RNA) where: Base-Base interactions energy: -390.538 where: short stacking energy: -156.062 Base-Backbone interact. energy: -0.001 local terms energy: -167.074634 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -48.403 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: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -511.191383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.191383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.605282 (E_RNA) where: Base-Base interactions energy: -376.867 where: short stacking energy: -147.166 Base-Backbone interact. energy: 0.053 local terms energy: -135.791587 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -40.640 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: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -506.286319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.286319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.619085 (E_RNA) where: Base-Base interactions energy: -360.595 where: short stacking energy: -140.368 Base-Backbone interact. energy: 0.246 local terms energy: -146.270172 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -38.132 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: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -473.745575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.745575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.893779 (E_RNA) where: Base-Base interactions energy: -342.148 where: short stacking energy: -122.211 Base-Backbone interact. energy: -0.291 local terms energy: -132.454658 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -35.322 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: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -507.410376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.410376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.051274 (E_RNA) where: Base-Base interactions energy: -359.765 where: short stacking energy: -139.781 Base-Backbone interact. energy: -0.020 local terms energy: -148.266828 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -47.689 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: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -492.990685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.990685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.171309 (E_RNA) where: Base-Base interactions energy: -359.515 where: short stacking energy: -136.263 Base-Backbone interact. energy: -0.852 local terms energy: -132.804278 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -432.162385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.162385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.449398 (E_RNA) where: Base-Base interactions energy: -315.400 where: short stacking energy: -130.085 Base-Backbone interact. energy: 0.030 local terms energy: -125.078970 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 8.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -430.853271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.853271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.101969 (E_RNA) where: Base-Base interactions energy: -306.462 where: short stacking energy: -109.695 Base-Backbone interact. energy: 0.486 local terms energy: -127.126140 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -29.874 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -369.744549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.744549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.592718 (E_RNA) where: Base-Base interactions energy: -267.694 where: short stacking energy: -94.184 Base-Backbone interact. energy: 0.850 local terms energy: -107.748429 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -24.634 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: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -314.719219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.719219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.751881 (E_RNA) where: Base-Base interactions energy: -224.671 where: short stacking energy: -80.945 Base-Backbone interact. energy: -0.193 local terms energy: -107.887732 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -19.685 Dist. restrs. and SS energy: 18.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -557.043848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.043848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.306821 (E_RNA) where: Base-Base interactions energy: -395.040 where: short stacking energy: -155.138 Base-Backbone interact. energy: -0.005 local terms energy: -162.261176 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -525.281696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.281696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.538249 (E_RNA) where: Base-Base interactions energy: -368.685 where: short stacking energy: -144.260 Base-Backbone interact. energy: -0.637 local terms energy: -156.216370 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -475.402242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.402242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.647049 (E_RNA) where: Base-Base interactions energy: -339.698 where: short stacking energy: -126.896 Base-Backbone interact. energy: -1.189 local terms energy: -136.760024 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -37.834 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: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -487.259125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.259125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.820321 (E_RNA) where: Base-Base interactions energy: -337.641 where: short stacking energy: -121.923 Base-Backbone interact. energy: -0.656 local terms energy: -149.523726 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -38.465 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: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -500.073586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.073586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.279732 (E_RNA) where: Base-Base interactions energy: -367.820 where: short stacking energy: -139.415 Base-Backbone interact. energy: -0.052 local terms energy: -133.407451 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -478.294927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.294927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.869215 (E_RNA) where: Base-Base interactions energy: -347.396 where: short stacking energy: -128.986 Base-Backbone interact. energy: -0.315 local terms energy: -132.828020 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -453.325829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.325829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.742757 (E_RNA) where: Base-Base interactions energy: -332.081 where: short stacking energy: -119.997 Base-Backbone interact. energy: 0.154 local terms energy: -123.815587 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -433.981811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.981811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.409302 (E_RNA) where: Base-Base interactions energy: -320.519 where: short stacking energy: -126.233 Base-Backbone interact. energy: -0.739 local terms energy: -122.151971 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 9.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -363.616049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.616049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.434381 (E_RNA) where: Base-Base interactions energy: -270.598 where: short stacking energy: -98.490 Base-Backbone interact. energy: 0.737 local terms energy: -99.573396 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -21.703 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -289.254803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.254803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.873285 (E_RNA) where: Base-Base interactions energy: -214.499 where: short stacking energy: -80.584 Base-Backbone interact. energy: -1.159 local terms energy: -90.236475 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 16.618 (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: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -557.022316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.022316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.173248 (E_RNA) where: Base-Base interactions energy: -388.116 where: short stacking energy: -153.186 Base-Backbone interact. energy: -0.002 local terms energy: -169.055218 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -50.584 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: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -533.087533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.087533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.599802 (E_RNA) where: Base-Base interactions energy: -383.166 where: short stacking energy: -149.422 Base-Backbone interact. energy: -0.782 local terms energy: -149.651504 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -483.083103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.083103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.382253 (E_RNA) where: Base-Base interactions energy: -345.168 where: short stacking energy: -132.248 Base-Backbone interact. energy: -0.868 local terms energy: -138.346284 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -37.485 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: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -515.201158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.201158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.442779 (E_RNA) where: Base-Base interactions energy: -371.536 where: short stacking energy: -145.134 Base-Backbone interact. energy: -0.128 local terms energy: -145.778573 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -475.785786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.785786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.043317 (E_RNA) where: Base-Base interactions energy: -343.037 where: short stacking energy: -127.615 Base-Backbone interact. energy: 0.840 local terms energy: -133.846951 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -36.311 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: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -475.125798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.125798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.454107 (E_RNA) where: Base-Base interactions energy: -345.508 where: short stacking energy: -125.540 Base-Backbone interact. energy: 0.312 local terms energy: -130.651795 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -462.518153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.518153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.365060 (E_RNA) where: Base-Base interactions energy: -333.747 where: short stacking energy: -125.108 Base-Backbone interact. energy: -1.386 local terms energy: -129.232880 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -444.964280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.964280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.623501 (E_RNA) where: Base-Base interactions energy: -325.967 where: short stacking energy: -116.182 Base-Backbone interact. energy: 0.528 local terms energy: -121.184965 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -362.095009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.095009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.585629 (E_RNA) where: Base-Base interactions energy: -272.232 where: short stacking energy: -100.183 Base-Backbone interact. energy: 4.696 local terms energy: -101.050193 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -19.851 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -296.149911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.149911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.476477 (E_RNA) where: Base-Base interactions energy: -215.883 where: short stacking energy: -76.453 Base-Backbone interact. energy: 1.395 local terms energy: -90.495864 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -536.262293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.262293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.686563 (E_RNA) where: Base-Base interactions energy: -383.411 where: short stacking energy: -141.552 Base-Backbone interact. energy: -0.871 local terms energy: -152.404334 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -43.760 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: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -545.193903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.193903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.541916 (E_RNA) where: Base-Base interactions energy: -393.617 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.299 local terms energy: -151.626275 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -49.127 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: 44 Temperature: 1.000000 Total energy: -536.783489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.783489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.530948 (E_RNA) where: Base-Base interactions energy: -384.873 where: short stacking energy: -148.587 Base-Backbone interact. energy: -0.096 local terms energy: -152.562267 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -488.422876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.422876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.395353 (E_RNA) where: Base-Base interactions energy: -350.413 where: short stacking energy: -121.647 Base-Backbone interact. energy: -0.721 local terms energy: -139.261127 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -488.207296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.207296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.667917 (E_RNA) where: Base-Base interactions energy: -361.504 where: short stacking energy: -135.151 Base-Backbone interact. energy: -0.417 local terms energy: -126.746030 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -481.047583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.047583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.233835 (E_RNA) where: Base-Base interactions energy: -355.950 where: short stacking energy: -127.375 Base-Backbone interact. energy: -0.638 local terms energy: -124.902728 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 0.186 (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: 44 Temperature: 1.200000 Total energy: -454.472833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.472833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.094805 (E_RNA) where: Base-Base interactions energy: -319.791 where: short stacking energy: -120.335 Base-Backbone interact. energy: 0.222 local terms energy: -138.526430 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 3.622 (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: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -443.076957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.076957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.997268 (E_RNA) where: Base-Base interactions energy: -318.569 where: short stacking energy: -125.119 Base-Backbone interact. energy: -0.892 local terms energy: -128.536128 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -371.985467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.985467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.758843 (E_RNA) where: Base-Base interactions energy: -276.936 where: short stacking energy: -90.320 Base-Backbone interact. energy: -0.882 local terms energy: -95.941180 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -10.129 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -351.961330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.961330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.006962 (E_RNA) where: Base-Base interactions energy: -262.324 where: short stacking energy: -84.764 Base-Backbone interact. energy: -1.274 local terms energy: -93.368207 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -16.094 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.959 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -544.261892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.261892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.456133 (E_RNA) where: Base-Base interactions energy: -386.644 where: short stacking energy: -152.535 Base-Backbone interact. energy: -0.199 local terms energy: -157.613090 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -45.228 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: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -548.992279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.992279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.080931 (E_RNA) where: Base-Base interactions energy: -384.830 where: short stacking energy: -147.797 Base-Backbone interact. energy: -0.023 local terms energy: -164.227887 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -49.062 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: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -530.356680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.356680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.592768 (E_RNA) where: Base-Base interactions energy: -384.298 where: short stacking energy: -145.173 Base-Backbone interact. energy: -0.783 local terms energy: -146.511908 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -486.719290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.719290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.956130 (E_RNA) where: Base-Base interactions energy: -342.346 where: short stacking energy: -124.550 Base-Backbone interact. energy: -0.293 local terms energy: -144.316471 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -38.616 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: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -465.210144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.210144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.088842 (E_RNA) where: Base-Base interactions energy: -338.103 where: short stacking energy: -124.582 Base-Backbone interact. energy: -0.923 local terms energy: -130.063486 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 3.879 (S_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: 45 Temperature: 1.150000 Total energy: -474.516583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.516583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.113023 (E_RNA) where: Base-Base interactions energy: -347.115 where: short stacking energy: -124.429 Base-Backbone interact. energy: -0.739 local terms energy: -127.258722 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -38.021 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: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -453.157448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.157448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.433328 (E_RNA) where: Base-Base interactions energy: -331.017 where: short stacking energy: -120.150 Base-Backbone interact. energy: 5.826 local terms energy: -131.242570 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 3.276 (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: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -452.755371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.755371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.901121 (E_RNA) where: Base-Base interactions energy: -325.660 where: short stacking energy: -117.180 Base-Backbone interact. energy: 2.055 local terms energy: -130.296020 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -37.696 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: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -355.270723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.270723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.149631 (E_RNA) where: Base-Base interactions energy: -254.079 where: short stacking energy: -89.431 Base-Backbone interact. energy: -0.383 local terms energy: -106.687599 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -27.603 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -329.842735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.842735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.384432 (E_RNA) where: Base-Base interactions energy: -249.173 where: short stacking energy: -77.010 Base-Backbone interact. energy: -1.489 local terms energy: -81.721716 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -559.820881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.820881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.048488 (E_RNA) where: Base-Base interactions energy: -400.048 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.253 local terms energy: -160.723159 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -539.882299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.882299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.475563 (E_RNA) where: Base-Base interactions energy: -382.885 where: short stacking energy: -150.747 Base-Backbone interact. energy: -0.253 local terms energy: -157.531101 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -531.625728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.625728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.748026 (E_RNA) where: Base-Base interactions energy: -382.477 where: short stacking energy: -142.847 Base-Backbone interact. energy: 0.260 local terms energy: -151.530766 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -490.171784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.171784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.703651 (E_RNA) where: Base-Base interactions energy: -359.159 where: short stacking energy: -141.488 Base-Backbone interact. energy: -0.314 local terms energy: -131.231274 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -37.337 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: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -488.557626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.557626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.105776 (E_RNA) where: Base-Base interactions energy: -350.041 where: short stacking energy: -129.943 Base-Backbone interact. energy: -0.510 local terms energy: -138.555016 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -470.973199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.973199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.764468 (E_RNA) where: Base-Base interactions energy: -347.444 where: short stacking energy: -125.552 Base-Backbone interact. energy: -0.211 local terms energy: -124.109331 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -34.237 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: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -438.600542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.600542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.640208 (E_RNA) where: Base-Base interactions energy: -311.859 where: short stacking energy: -116.759 Base-Backbone interact. energy: -0.155 local terms energy: -130.627030 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -34.994 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: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -439.505870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.505870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.849794 (E_RNA) where: Base-Base interactions energy: -323.915 where: short stacking energy: -118.203 Base-Backbone interact. energy: -0.615 local terms energy: -121.320320 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -32.280 Dist. restrs. and SS energy: 6.344 (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: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -345.911761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.911761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.786507 (E_RNA) where: Base-Base interactions energy: -251.119 where: short stacking energy: -82.496 Base-Backbone interact. energy: -0.524 local terms energy: -99.244016 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -359.180520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.180520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.381690 (E_RNA) where: Base-Base interactions energy: -251.000 where: short stacking energy: -94.107 Base-Backbone interact. energy: 3.432 local terms energy: -116.813734 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: 5.201 (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: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -561.097605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.097605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.373912 (E_RNA) where: Base-Base interactions energy: -401.876 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.008 local terms energy: -159.489633 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -47.315 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: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -539.962333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.962333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.080234 (E_RNA) where: Base-Base interactions energy: -388.633 where: short stacking energy: -153.084 Base-Backbone interact. energy: 1.580 local terms energy: -153.026695 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -534.455617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.455617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.543118 (E_RNA) where: Base-Base interactions energy: -387.464 where: short stacking energy: -145.798 Base-Backbone interact. energy: -0.192 local terms energy: -147.886440 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -44.568 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: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -492.978399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.978399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.302089 (E_RNA) where: Base-Base interactions energy: -356.964 where: short stacking energy: -136.801 Base-Backbone interact. energy: 3.132 local terms energy: -140.411313 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -476.135484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.135484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.649347 (E_RNA) where: Base-Base interactions energy: -341.676 where: short stacking energy: -121.776 Base-Backbone interact. energy: -0.169 local terms energy: -135.804682 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -464.618096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.618096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.886769 (E_RNA) where: Base-Base interactions energy: -331.660 where: short stacking energy: -127.780 Base-Backbone interact. energy: -0.360 local terms energy: -134.866775 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -443.061195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.061195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.884948 (E_RNA) where: Base-Base interactions energy: -324.169 where: short stacking energy: -117.712 Base-Backbone interact. energy: 1.186 local terms energy: -122.902865 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -29.348 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -360.029195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.029195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.810796 (E_RNA) where: Base-Base interactions energy: -265.394 where: short stacking energy: -82.251 Base-Backbone interact. energy: -0.421 local terms energy: -100.987788 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -3.811 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.992 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -417.044480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.044480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.761858 (E_RNA) where: Base-Base interactions energy: -301.493 where: short stacking energy: -118.635 Base-Backbone interact. energy: -1.982 local terms energy: -122.286343 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 8.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -347.331794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.331794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.881718 (E_RNA) where: Base-Base interactions energy: -258.978 where: short stacking energy: -92.036 Base-Backbone interact. energy: 2.393 local terms energy: -99.296604 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -21.486 Dist. restrs. and SS energy: 8.550 (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: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -536.523958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.523958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.693752 (E_RNA) where: Base-Base interactions energy: -382.947 where: short stacking energy: -151.038 Base-Backbone interact. energy: -0.139 local terms energy: -155.325847 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -546.978663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.978663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.391912 (E_RNA) where: Base-Base interactions energy: -381.510 where: short stacking energy: -155.713 Base-Backbone interact. energy: -0.001 local terms energy: -165.880193 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -48.969 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: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -536.674121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.674121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.204092 (E_RNA) where: Base-Base interactions energy: -379.209 where: short stacking energy: -146.876 Base-Backbone interact. energy: -0.540 local terms energy: -157.454631 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -510.060212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.060212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.341478 (E_RNA) where: Base-Base interactions energy: -364.271 where: short stacking energy: -138.574 Base-Backbone interact. energy: -0.665 local terms energy: -145.721488 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -476.102733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.102733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.542370 (E_RNA) where: Base-Base interactions energy: -337.692 where: short stacking energy: -130.176 Base-Backbone interact. energy: -0.052 local terms energy: -138.797578 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -34.234 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: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -469.441948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.441948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.980541 (E_RNA) where: Base-Base interactions energy: -333.095 where: short stacking energy: -120.999 Base-Backbone interact. energy: 0.333 local terms energy: -138.218174 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -376.949075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.949075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.240091 (E_RNA) where: Base-Base interactions energy: -273.832 where: short stacking energy: -91.693 Base-Backbone interact. energy: -0.403 local terms energy: -112.220341 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -23.506 Dist. restrs. and SS energy: 9.291 (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: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -440.999943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.999943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.086668 (E_RNA) where: Base-Base interactions energy: -315.601 where: short stacking energy: -106.894 Base-Backbone interact. energy: 0.749 local terms energy: -128.234242 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -438.625910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.625910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.852569 (E_RNA) where: Base-Base interactions energy: -307.833 where: short stacking energy: -122.262 Base-Backbone interact. energy: -0.554 local terms energy: -138.465934 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 8.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -331.510573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.510573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.730284 (E_RNA) where: Base-Base interactions energy: -239.653 where: short stacking energy: -83.965 Base-Backbone interact. energy: -3.205 local terms energy: -96.871847 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -11.925 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -19.264 Dist. restrs. and SS energy: 8.220 (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: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -547.981877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.981877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.249744 (E_RNA) where: Base-Base interactions energy: -384.523 where: short stacking energy: -152.453 Base-Backbone interact. energy: 0.059 local terms energy: -163.988142 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -547.424993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.424993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.851764 (E_RNA) where: Base-Base interactions energy: -379.573 where: short stacking energy: -150.354 Base-Backbone interact. energy: -0.487 local terms energy: -167.791421 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -541.616752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.616752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.867244 (E_RNA) where: Base-Base interactions energy: -387.213 where: short stacking energy: -154.097 Base-Backbone interact. energy: -0.024 local terms energy: -154.797481 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -515.232572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.232572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.539913 (E_RNA) where: Base-Base interactions energy: -374.812 where: short stacking energy: -146.934 Base-Backbone interact. energy: 2.288 local terms energy: -145.461925 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.446 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -483.691996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.691996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.039261 (E_RNA) where: Base-Base interactions energy: -357.359 where: short stacking energy: -135.226 Base-Backbone interact. energy: 2.128 local terms energy: -128.808551 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -462.903806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.903806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.075666 (E_RNA) where: Base-Base interactions energy: -320.975 where: short stacking energy: -125.383 Base-Backbone interact. energy: 4.417 local terms energy: -147.517711 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -403.447579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.447579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.751650 (E_RNA) where: Base-Base interactions energy: -297.171 where: short stacking energy: -108.565 Base-Backbone interact. energy: 0.813 local terms energy: -114.393869 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -25.962 Dist. restrs. and SS energy: 7.304 (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: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -455.766833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.766833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.389020 (E_RNA) where: Base-Base interactions energy: -325.111 where: short stacking energy: -120.785 Base-Backbone interact. energy: -1.061 local terms energy: -136.216568 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 6.622 (S_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: 49 Temperature: 1.300000 Total energy: -424.001897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.001897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.650751 (E_RNA) where: Base-Base interactions energy: -303.344 where: short stacking energy: -106.758 Base-Backbone interact. energy: -0.411 local terms energy: -123.895659 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -34.315 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: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -338.046771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.046771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.932007 (E_RNA) where: Base-Base interactions energy: -234.683 where: short stacking energy: -86.251 Base-Backbone interact. energy: -0.400 local terms energy: -115.849359 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 12.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -548.398499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.398499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.791905 (E_RNA) where: Base-Base interactions energy: -384.309 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.262 local terms energy: -164.221442 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -529.465451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.465451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.652065 (E_RNA) where: Base-Base interactions energy: -382.079 where: short stacking energy: -144.602 Base-Backbone interact. energy: 0.068 local terms energy: -148.344945 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -532.658729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.658729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.221315 (E_RNA) where: Base-Base interactions energy: -381.106 where: short stacking energy: -148.394 Base-Backbone interact. energy: -0.568 local terms energy: -151.722764 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -541.209329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.209329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.458742 (E_RNA) where: Base-Base interactions energy: -386.582 where: short stacking energy: -153.369 Base-Backbone interact. energy: -0.014 local terms energy: -154.862654 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -49.351 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: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -484.825836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.825836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.395410 (E_RNA) where: Base-Base interactions energy: -357.430 where: short stacking energy: -136.848 Base-Backbone interact. energy: -1.030 local terms energy: -126.934650 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -37.070 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: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -457.741687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.741687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.602654 (E_RNA) where: Base-Base interactions energy: -318.639 where: short stacking energy: -121.918 Base-Backbone interact. energy: -0.480 local terms energy: -139.484329 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -455.165529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.165529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.716399 (E_RNA) where: Base-Base interactions energy: -329.015 where: short stacking energy: -124.706 Base-Backbone interact. energy: 0.933 local terms energy: -131.635122 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -34.054 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -399.689408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.689408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.853240 (E_RNA) where: Base-Base interactions energy: -276.447 where: short stacking energy: -106.507 Base-Backbone interact. energy: -0.583 local terms energy: -129.822856 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 7.164 (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: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -430.607348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.607348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.221727 (E_RNA) where: Base-Base interactions energy: -314.902 where: short stacking energy: -114.153 Base-Backbone interact. energy: 2.112 local terms energy: -119.431723 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -30.935 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -334.780729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.780729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.973574 (E_RNA) where: Base-Base interactions energy: -241.675 where: short stacking energy: -83.386 Base-Backbone interact. energy: -0.055 local terms energy: -100.244043 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -13.538 Dist. restrs. and SS energy: 7.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -550.504797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.504797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.972091 (E_RNA) where: Base-Base interactions energy: -385.145 where: short stacking energy: -148.649 Base-Backbone interact. energy: -0.061 local terms energy: -165.765838 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -47.697 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: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -535.487606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.487606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.723322 (E_RNA) where: Base-Base interactions energy: -387.690 where: short stacking energy: -147.116 Base-Backbone interact. energy: -0.607 local terms energy: -147.429001 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.236 (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: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -522.979501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.979501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.259602 (E_RNA) where: Base-Base interactions energy: -375.395 where: short stacking energy: -147.867 Base-Backbone interact. energy: -1.329 local terms energy: -147.464107 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -534.354030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.354030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.593817 (E_RNA) where: Base-Base interactions energy: -383.622 where: short stacking energy: -152.925 Base-Backbone interact. energy: -0.043 local terms energy: -150.929223 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -47.831 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: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -491.418234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.418234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.331428 (E_RNA) where: Base-Base interactions energy: -355.345 where: short stacking energy: -135.150 Base-Backbone interact. energy: -0.304 local terms energy: -138.618548 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -472.113663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.113663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.961899 (E_RNA) where: Base-Base interactions energy: -341.273 where: short stacking energy: -133.978 Base-Backbone interact. energy: 2.124 local terms energy: -140.813194 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 7.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -456.285979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.285979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.810658 (E_RNA) where: Base-Base interactions energy: -331.028 where: short stacking energy: -121.401 Base-Backbone interact. energy: -0.960 local terms energy: -125.822533 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -35.040 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: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -381.376583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.376583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.302282 (E_RNA) where: Base-Base interactions energy: -275.808 where: short stacking energy: -97.008 Base-Backbone interact. energy: 2.527 local terms energy: -116.020774 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -23.549 Dist. restrs. and SS energy: 7.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -433.561238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.561238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.132966 (E_RNA) where: Base-Base interactions energy: -310.175 where: short stacking energy: -108.584 Base-Backbone interact. energy: 0.993 local terms energy: -125.950890 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -353.275036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.275036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.841127 (E_RNA) where: Base-Base interactions energy: -253.169 where: short stacking energy: -87.560 Base-Backbone interact. energy: 2.372 local terms energy: -107.044426 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -543.361554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.361554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.670398 (E_RNA) where: Base-Base interactions energy: -385.478 where: short stacking energy: -148.290 Base-Backbone interact. energy: -0.010 local terms energy: -158.182533 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -522.227180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.227180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.481986 (E_RNA) where: Base-Base interactions energy: -375.755 where: short stacking energy: -147.138 Base-Backbone interact. energy: -0.231 local terms energy: -148.888132 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.392 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -537.643061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.643061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.477202 (E_RNA) where: Base-Base interactions energy: -389.258 where: short stacking energy: -157.056 Base-Backbone interact. energy: -0.001 local terms energy: -149.217701 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -510.484690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.484690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.094812 (E_RNA) where: Base-Base interactions energy: -361.995 where: short stacking energy: -138.623 Base-Backbone interact. energy: 0.469 local terms energy: -150.568622 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -491.021221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.021221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.354440 (E_RNA) where: Base-Base interactions energy: -344.889 where: short stacking energy: -132.180 Base-Backbone interact. energy: 1.517 local terms energy: -148.736962 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -455.914454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.914454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.296313 (E_RNA) where: Base-Base interactions energy: -328.949 where: short stacking energy: -123.392 Base-Backbone interact. energy: -1.571 local terms energy: -129.776028 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 4.382 (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: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -406.310107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.310107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.144609 (E_RNA) where: Base-Base interactions energy: -297.526 where: short stacking energy: -106.716 Base-Backbone interact. energy: -0.357 local terms energy: -113.434714 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -26.260 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -427.360280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.360280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.385039 (E_RNA) where: Base-Base interactions energy: -310.789 where: short stacking energy: -116.290 Base-Backbone interact. energy: 2.268 local terms energy: -120.864525 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -344.036896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.036896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.422906 (E_RNA) where: Base-Base interactions energy: -258.374 where: short stacking energy: -97.395 Base-Backbone interact. energy: -0.334 local terms energy: -92.715446 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 7.386 (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: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -431.102491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.102491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.730100 (E_RNA) where: Base-Base interactions energy: -314.440 where: short stacking energy: -117.351 Base-Backbone interact. energy: -0.577 local terms energy: -120.712650 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 4.628 (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: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -542.823196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.823196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.069607 (E_RNA) where: Base-Base interactions energy: -389.246 where: short stacking energy: -152.322 Base-Backbone interact. energy: -0.063 local terms energy: -153.760982 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -48.445 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: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -540.907275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.907275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.173812 (E_RNA) where: Base-Base interactions energy: -389.330 where: short stacking energy: -154.949 Base-Backbone interact. energy: -0.043 local terms energy: -151.800781 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -46.710 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: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -516.178823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.178823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.385406 (E_RNA) where: Base-Base interactions energy: -369.937 where: short stacking energy: -137.421 Base-Backbone interact. energy: -0.538 local terms energy: -148.251684 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.341 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -488.577736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.577736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.008412 (E_RNA) where: Base-Base interactions energy: -346.783 where: short stacking energy: -132.298 Base-Backbone interact. energy: -0.182 local terms energy: -144.042806 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -509.270497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.270497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.591016 (E_RNA) where: Base-Base interactions energy: -362.595 where: short stacking energy: -141.240 Base-Backbone interact. energy: -0.393 local terms energy: -146.603414 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -465.979122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.979122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.232506 (E_RNA) where: Base-Base interactions energy: -329.241 where: short stacking energy: -115.708 Base-Backbone interact. energy: 1.780 local terms energy: -138.770795 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -39.455 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: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -378.316337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.316337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.316106 (E_RNA) where: Base-Base interactions energy: -272.243 where: short stacking energy: -99.549 Base-Backbone interact. energy: -0.889 local terms energy: -111.184143 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -23.147 Dist. restrs. and SS energy: 6.000 (S_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: 53 Temperature: 1.250000 Total energy: -437.822585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.822585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.536697 (E_RNA) where: Base-Base interactions energy: -325.886 where: short stacking energy: -113.533 Base-Backbone interact. energy: 0.399 local terms energy: -116.050189 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -372.619035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.619035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.687300 (E_RNA) where: Base-Base interactions energy: -270.123 where: short stacking energy: -99.110 Base-Backbone interact. energy: -0.824 local terms energy: -108.740165 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -18.824 Dist. restrs. and SS energy: 7.068 (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: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -427.988094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.988094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.176484 (E_RNA) where: Base-Base interactions energy: -302.016 where: short stacking energy: -116.970 Base-Backbone interact. energy: -0.670 local terms energy: -128.491333 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 3.188 (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: 54 Temperature: 0.900000 Total energy: -562.253108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.253108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.311640 (E_RNA) where: Base-Base interactions energy: -408.030 where: short stacking energy: -161.977 Base-Backbone interact. energy: -0.003 local terms energy: -154.278766 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -548.653431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.653431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.042597 (E_RNA) where: Base-Base interactions energy: -384.241 where: short stacking energy: -151.599 Base-Backbone interact. energy: -0.003 local terms energy: -164.798868 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -49.239 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: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -524.433897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.433897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.557982 (E_RNA) where: Base-Base interactions energy: -374.315 where: short stacking energy: -141.531 Base-Backbone interact. energy: 1.293 local terms energy: -152.731252 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -490.640363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.640363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.168405 (E_RNA) where: Base-Base interactions energy: -346.331 where: short stacking energy: -134.733 Base-Backbone interact. energy: 0.048 local terms energy: -146.513829 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -508.410454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.410454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.653284 (E_RNA) where: Base-Base interactions energy: -371.698 where: short stacking energy: -144.210 Base-Backbone interact. energy: 0.886 local terms energy: -137.841071 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -479.233549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.233549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.505134 (E_RNA) where: Base-Base interactions energy: -340.264 where: short stacking energy: -133.159 Base-Backbone interact. energy: -0.477 local terms energy: -139.764948 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -438.003065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.003065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.342234 (E_RNA) where: Base-Base interactions energy: -309.409 where: short stacking energy: -111.296 Base-Backbone interact. energy: -2.339 local terms energy: -130.593466 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -396.222086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.222086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.620435 (E_RNA) where: Base-Base interactions energy: -301.639 where: short stacking energy: -112.377 Base-Backbone interact. energy: -0.157 local terms energy: -105.824434 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -22.819 Dist. restrs. and SS energy: 11.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -432.543893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.543893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.529957 (E_RNA) where: Base-Base interactions energy: -317.421 where: short stacking energy: -119.024 Base-Backbone interact. energy: -0.445 local terms energy: -116.664270 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -31.419 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -351.423725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.423725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.042789 (E_RNA) where: Base-Base interactions energy: -250.616 where: short stacking energy: -93.771 Base-Backbone interact. energy: 5.070 local terms energy: -112.496693 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. 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: -557.112576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.112576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.398375 (E_RNA) where: Base-Base interactions energy: -400.413 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.001 local terms energy: -156.984258 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -49.323 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: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -533.875641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.875641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.986879 (E_RNA) where: Base-Base interactions energy: -380.325 where: short stacking energy: -150.688 Base-Backbone interact. energy: -0.553 local terms energy: -153.202386 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -538.144113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.144113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.329434 (E_RNA) where: Base-Base interactions energy: -393.211 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.002 local terms energy: -145.115975 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -501.390347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.390347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.479751 (E_RNA) where: Base-Base interactions energy: -354.857 where: short stacking energy: -133.431 Base-Backbone interact. energy: -1.406 local terms energy: -147.440252 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -511.461759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.461759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.819892 (E_RNA) where: Base-Base interactions energy: -363.407 where: short stacking energy: -136.102 Base-Backbone interact. energy: -0.666 local terms energy: -147.747098 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -41.019 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: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -493.756544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.756544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.458426 (E_RNA) where: Base-Base interactions energy: -350.790 where: short stacking energy: -133.561 Base-Backbone interact. energy: -0.286 local terms energy: -143.381900 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -42.553 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: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -448.002232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.002232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.757363 (E_RNA) where: Base-Base interactions energy: -316.029 where: short stacking energy: -113.528 Base-Backbone interact. energy: -0.071 local terms energy: -134.657217 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -438.008479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.008479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.531854 (E_RNA) where: Base-Base interactions energy: -315.030 where: short stacking energy: -108.011 Base-Backbone interact. energy: -0.367 local terms energy: -123.134290 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -32.034 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -381.808856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.808856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.542008 (E_RNA) where: Base-Base interactions energy: -278.036 where: short stacking energy: -96.135 Base-Backbone interact. energy: 0.304 local terms energy: -109.809472 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -348.396562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.396562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.457674 (E_RNA) where: Base-Base interactions energy: -244.186 where: short stacking energy: -85.434 Base-Backbone interact. energy: 1.771 local terms energy: -110.042622 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -557.207363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.207363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.613734 (E_RNA) where: Base-Base interactions energy: -393.440 where: short stacking energy: -154.410 Base-Backbone interact. energy: -0.001 local terms energy: -164.172332 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -523.187908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.187908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.731466 (E_RNA) where: Base-Base interactions energy: -381.213 where: short stacking energy: -152.242 Base-Backbone interact. energy: -0.818 local terms energy: -141.700590 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -543.094004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.094004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.603068 (E_RNA) where: Base-Base interactions energy: -388.134 where: short stacking energy: -156.562 Base-Backbone interact. energy: -0.001 local terms energy: -155.554888 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -492.586924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.586924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.204733 (E_RNA) where: Base-Base interactions energy: -350.683 where: short stacking energy: -130.670 Base-Backbone interact. energy: 2.789 local terms energy: -146.770254 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -489.924170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.924170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.217897 (E_RNA) where: Base-Base interactions energy: -347.913 where: short stacking energy: -124.194 Base-Backbone interact. energy: -0.394 local terms energy: -141.910812 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -40.392 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: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -475.005529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.005529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.959550 (E_RNA) where: Base-Base interactions energy: -345.773 where: short stacking energy: -131.092 Base-Backbone interact. energy: 0.324 local terms energy: -132.157205 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -459.189995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.189995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.411001 (E_RNA) where: Base-Base interactions energy: -329.465 where: short stacking energy: -118.663 Base-Backbone interact. energy: -0.958 local terms energy: -128.988070 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -33.631 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: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -430.442177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.442177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.773664 (E_RNA) where: Base-Base interactions energy: -304.280 where: short stacking energy: -108.483 Base-Backbone interact. energy: 2.271 local terms energy: -130.764776 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -390.095876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.095876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.573478 (E_RNA) where: Base-Base interactions energy: -268.243 where: short stacking energy: -86.388 Base-Backbone interact. energy: -1.286 local terms energy: -124.385037 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -25.764 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -357.126065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.126065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.170802 (E_RNA) where: Base-Base interactions energy: -248.456 where: short stacking energy: -92.204 Base-Backbone interact. energy: -0.117 local terms energy: -118.597754 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -29.008 Dist. restrs. and SS energy: 10.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -568.979741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.979741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.083764 (E_RNA) where: Base-Base interactions energy: -399.800 where: short stacking energy: -160.220 Base-Backbone interact. energy: -0.016 local terms energy: -169.268353 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -558.964327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.964327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.127057 (E_RNA) where: Base-Base interactions energy: -395.168 where: short stacking energy: -152.291 Base-Backbone interact. energy: -0.000 local terms energy: -163.958126 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -49.020 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: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -508.750579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.750579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.993486 (E_RNA) where: Base-Base interactions energy: -363.813 where: short stacking energy: -135.524 Base-Backbone interact. energy: 0.071 local terms energy: -145.251593 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -41.128 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -499.689817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.689817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.510994 (E_RNA) where: Base-Base interactions energy: -346.951 where: short stacking energy: -131.638 Base-Backbone interact. energy: -0.329 local terms energy: -153.231210 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -476.531015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.531015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.476694 (E_RNA) where: Base-Base interactions energy: -345.365 where: short stacking energy: -126.305 Base-Backbone interact. energy: 1.548 local terms energy: -134.901780 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -490.011100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.011100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.382958 (E_RNA) where: Base-Base interactions energy: -361.482 where: short stacking energy: -133.817 Base-Backbone interact. energy: 1.001 local terms energy: -129.902082 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -36.363 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: 57 Temperature: 1.200000 Total energy: -468.758990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.758990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.695402 (E_RNA) where: Base-Base interactions energy: -333.814 where: short stacking energy: -122.900 Base-Backbone interact. energy: 0.453 local terms energy: -136.334003 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -404.402957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.402957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.923219 (E_RNA) where: Base-Base interactions energy: -293.994 where: short stacking energy: -110.070 Base-Backbone interact. energy: 0.520 local terms energy: -115.448733 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -30.026 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -422.837349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.837349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.766056 (E_RNA) where: Base-Base interactions energy: -292.156 where: short stacking energy: -114.884 Base-Backbone interact. energy: 0.398 local terms energy: -133.007884 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -356.288632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.288632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.786138 (E_RNA) where: Base-Base interactions energy: -261.146 where: short stacking energy: -83.731 Base-Backbone interact. energy: 3.044 local terms energy: -103.684286 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -551.876503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.876503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.119716 (E_RNA) where: Base-Base interactions energy: -392.855 where: short stacking energy: -153.112 Base-Backbone interact. energy: -0.005 local terms energy: -159.259741 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -47.296 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: 58 Temperature: 0.950000 Total energy: -548.551285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.551285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.669089 (E_RNA) where: Base-Base interactions energy: -396.350 where: short stacking energy: -159.245 Base-Backbone interact. energy: -0.006 local terms energy: -152.313146 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -523.753161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.753161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.006114 (E_RNA) where: Base-Base interactions energy: -377.655 where: short stacking energy: -148.078 Base-Backbone interact. energy: -0.774 local terms energy: -145.577225 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -500.084770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.084770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.459039 (E_RNA) where: Base-Base interactions energy: -364.124 where: short stacking energy: -138.170 Base-Backbone interact. energy: -0.277 local terms energy: -136.058422 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -41.126 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: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -480.001559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.001559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.867016 (E_RNA) where: Base-Base interactions energy: -337.697 where: short stacking energy: -121.757 Base-Backbone interact. energy: -0.960 local terms energy: -144.209831 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -38.720 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: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -490.257379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.257379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.672652 (E_RNA) where: Base-Base interactions energy: -356.636 where: short stacking energy: -137.822 Base-Backbone interact. energy: -0.749 local terms energy: -133.287255 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -476.520237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.520237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.678772 (E_RNA) where: Base-Base interactions energy: -339.950 where: short stacking energy: -126.282 Base-Backbone interact. energy: -0.282 local terms energy: -136.446563 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -38.029 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: 58 Temperature: 1.250000 Total energy: -390.960943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.960943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.471367 (E_RNA) where: Base-Base interactions energy: -295.273 where: short stacking energy: -98.804 Base-Backbone interact. energy: 1.871 local terms energy: -103.483087 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -30.222 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -379.545119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.545119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.761130 (E_RNA) where: Base-Base interactions energy: -274.636 where: short stacking energy: -105.020 Base-Backbone interact. energy: -0.514 local terms energy: -114.611132 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -26.781 Dist. restrs. and SS energy: 10.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -448.828008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.828008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.829883 (E_RNA) where: Base-Base interactions energy: -316.701 where: short stacking energy: -111.046 Base-Backbone interact. energy: 0.944 local terms energy: -134.073060 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -33.885 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: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -559.664501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.664501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.880647 (E_RNA) where: Base-Base interactions energy: -395.161 where: short stacking energy: -153.656 Base-Backbone interact. energy: -0.123 local terms energy: -164.596829 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -543.360051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.360051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.472916 (E_RNA) where: Base-Base interactions energy: -390.844 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.001 local terms energy: -152.627697 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -519.458224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.458224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.501511 (E_RNA) where: Base-Base interactions energy: -376.784 where: short stacking energy: -141.440 Base-Backbone interact. energy: -0.264 local terms energy: -142.453492 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -44.354 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: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -486.473105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.473105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.875495 (E_RNA) where: Base-Base interactions energy: -357.501 where: short stacking energy: -140.055 Base-Backbone interact. energy: 0.206 local terms energy: -132.165426 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.585 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -490.644777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.644777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.856423 (E_RNA) where: Base-Base interactions energy: -353.979 where: short stacking energy: -128.127 Base-Backbone interact. energy: -0.317 local terms energy: -137.560233 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -39.318 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: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -495.164375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.164375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.986740 (E_RNA) where: Base-Base interactions energy: -354.793 where: short stacking energy: -135.913 Base-Backbone interact. energy: -0.571 local terms energy: -140.622609 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -475.428937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.428937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.307273 (E_RNA) where: Base-Base interactions energy: -339.625 where: short stacking energy: -132.341 Base-Backbone interact. energy: 0.084 local terms energy: -136.766429 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -389.244592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.244592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.414183 (E_RNA) where: Base-Base interactions energy: -275.854 where: short stacking energy: -93.109 Base-Backbone interact. energy: -1.334 local terms energy: -116.226525 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 4.170 (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: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -421.043880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.043880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.603873 (E_RNA) where: Base-Base interactions energy: -302.979 where: short stacking energy: -110.722 Base-Backbone interact. energy: 3.655 local terms energy: -127.779291 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: 5.560 (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: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -441.699692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.699692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.650387 (E_RNA) where: Base-Base interactions energy: -325.698 where: short stacking energy: -115.102 Base-Backbone interact. energy: -0.155 local terms energy: -116.797570 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -34.886 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: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -558.470644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.470644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.831641 (E_RNA) where: Base-Base interactions energy: -393.142 where: short stacking energy: -156.595 Base-Backbone interact. energy: -0.012 local terms energy: -165.677692 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -543.798521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.798521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.884717 (E_RNA) where: Base-Base interactions energy: -394.587 where: short stacking energy: -158.803 Base-Backbone interact. energy: -0.292 local terms energy: -149.005549 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -503.433403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.433403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.730927 (E_RNA) where: Base-Base interactions energy: -366.245 where: short stacking energy: -137.279 Base-Backbone interact. energy: -1.354 local terms energy: -141.156956 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -505.541849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.541849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.829811 (E_RNA) where: Base-Base interactions energy: -363.802 where: short stacking energy: -141.198 Base-Backbone interact. energy: -0.602 local terms energy: -141.425724 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -39.885 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: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -495.931623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.931623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.569164 (E_RNA) where: Base-Base interactions energy: -358.545 where: short stacking energy: -134.821 Base-Backbone interact. energy: -0.299 local terms energy: -138.959442 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -491.542087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.542087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.915327 (E_RNA) where: Base-Base interactions energy: -342.451 where: short stacking energy: -127.866 Base-Backbone interact. energy: -0.177 local terms energy: -149.287161 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -43.574 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: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -473.498882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.498882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.380351 (E_RNA) where: Base-Base interactions energy: -340.263 where: short stacking energy: -135.011 Base-Backbone interact. energy: 1.202 local terms energy: -135.319203 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -376.781349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.781349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.052547 (E_RNA) where: Base-Base interactions energy: -272.226 where: short stacking energy: -98.723 Base-Backbone interact. energy: 2.271 local terms energy: -113.097250 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -29.198 Dist. restrs. and SS energy: 6.271 (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: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -467.999636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.999636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.934204 (E_RNA) where: Base-Base interactions energy: -332.636 where: short stacking energy: -126.387 Base-Backbone interact. energy: -1.427 local terms energy: -134.870763 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -41.457 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: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -427.662818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.662818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.374712 (E_RNA) where: Base-Base interactions energy: -312.873 where: short stacking energy: -118.441 Base-Backbone interact. energy: 2.969 local terms energy: -122.469919 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -557.301733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.301733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.573842 (E_RNA) where: Base-Base interactions energy: -399.312 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.004 local terms energy: -158.258468 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -553.169862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.169862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.670417 (E_RNA) where: Base-Base interactions energy: -394.717 where: short stacking energy: -157.146 Base-Backbone interact. energy: -0.007 local terms energy: -158.945704 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -49.676 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: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -496.680656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.680656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.126787 (E_RNA) where: Base-Base interactions energy: -358.663 where: short stacking energy: -131.977 Base-Backbone interact. energy: -0.284 local terms energy: -138.761386 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -513.723766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.723766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.864849 (E_RNA) where: Base-Base interactions energy: -360.917 where: short stacking energy: -136.247 Base-Backbone interact. energy: -0.899 local terms energy: -152.048489 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -500.500793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.500793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.649048 (E_RNA) where: Base-Base interactions energy: -359.220 where: short stacking energy: -131.581 Base-Backbone interact. energy: -0.690 local terms energy: -140.738486 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -41.619 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: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -472.832719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.832719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.063533 (E_RNA) where: Base-Base interactions energy: -345.758 where: short stacking energy: -128.204 Base-Backbone interact. energy: -1.325 local terms energy: -125.980914 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -34.774 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: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -481.216695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.216695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.462515 (E_RNA) where: Base-Base interactions energy: -352.985 where: short stacking energy: -136.110 Base-Backbone interact. energy: 1.298 local terms energy: -129.775797 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -43.768 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: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -453.075868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.075868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.869776 (E_RNA) where: Base-Base interactions energy: -329.136 where: short stacking energy: -119.502 Base-Backbone interact. energy: 0.412 local terms energy: -125.146344 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -414.199287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.199287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.754975 (E_RNA) where: Base-Base interactions energy: -292.351 where: short stacking energy: -104.524 Base-Backbone interact. energy: 2.045 local terms energy: -125.449449 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -412.987760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.987760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.567584 (E_RNA) where: Base-Base interactions energy: -308.306 where: short stacking energy: -107.429 Base-Backbone interact. energy: 0.333 local terms energy: -107.594772 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -565.277397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.277397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.636712 (E_RNA) where: Base-Base interactions energy: -395.712 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.002 local terms energy: -169.922629 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -555.975051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.975051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.130337 (E_RNA) where: Base-Base interactions energy: -389.774 where: short stacking energy: -156.515 Base-Backbone interact. energy: -0.001 local terms energy: -168.186149 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -518.630181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.630181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.834782 (E_RNA) where: Base-Base interactions energy: -381.911 where: short stacking energy: -147.722 Base-Backbone interact. energy: 1.614 local terms energy: -138.537631 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -40.447 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: 62 Temperature: 1.050000 Total energy: -492.434483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.434483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.524980 (E_RNA) where: Base-Base interactions energy: -350.419 where: short stacking energy: -131.561 Base-Backbone interact. energy: -1.569 local terms energy: -141.537335 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -496.547874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.547874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.800285 (E_RNA) where: Base-Base interactions energy: -367.305 where: short stacking energy: -140.026 Base-Backbone interact. energy: -0.444 local terms energy: -129.051637 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -37.886 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: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -472.877023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.877023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.143826 (E_RNA) where: Base-Base interactions energy: -329.304 where: short stacking energy: -115.672 Base-Backbone interact. energy: 0.011 local terms energy: -145.850497 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 2.267 (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: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -494.579696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.579696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.411883 (E_RNA) where: Base-Base interactions energy: -344.618 where: short stacking energy: -132.574 Base-Backbone interact. energy: -0.167 local terms energy: -150.626422 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -43.962 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: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -439.336853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.336853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.963756 (E_RNA) where: Base-Base interactions energy: -315.764 where: short stacking energy: -121.906 Base-Backbone interact. energy: 4.804 local terms energy: -131.004098 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -35.772 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: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -424.713660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.713660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.503333 (E_RNA) where: Base-Base interactions energy: -309.643 where: short stacking energy: -108.034 Base-Backbone interact. energy: 0.236 local terms energy: -119.096622 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -439.849263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.849263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.284798 (E_RNA) where: Base-Base interactions energy: -314.072 where: short stacking energy: -114.795 Base-Backbone interact. energy: -0.078 local terms energy: -130.134914 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -555.612013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.612013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.795107 (E_RNA) where: Base-Base interactions energy: -387.348 where: short stacking energy: -151.331 Base-Backbone interact. energy: -0.003 local terms energy: -168.444251 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -528.055607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.055607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.820281 (E_RNA) where: Base-Base interactions energy: -373.643 where: short stacking energy: -147.400 Base-Backbone interact. energy: -0.183 local terms energy: -156.407756 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -545.601324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.601324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.827837 (E_RNA) where: Base-Base interactions energy: -388.426 where: short stacking energy: -154.158 Base-Backbone interact. energy: -0.042 local terms energy: -157.360285 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -49.536 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: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -518.407836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.407836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.943553 (E_RNA) where: Base-Base interactions energy: -376.657 where: short stacking energy: -144.181 Base-Backbone interact. energy: -0.068 local terms energy: -142.218077 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -41.957 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: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -496.415893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.415893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.145199 (E_RNA) where: Base-Base interactions energy: -361.381 where: short stacking energy: -132.248 Base-Backbone interact. energy: 3.884 local terms energy: -140.688454 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -495.012827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.012827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.572559 (E_RNA) where: Base-Base interactions energy: -353.516 where: short stacking energy: -136.249 Base-Backbone interact. energy: 0.274 local terms energy: -142.330552 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -43.377 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: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -473.444435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.444435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.900891 (E_RNA) where: Base-Base interactions energy: -335.348 where: short stacking energy: -125.347 Base-Backbone interact. energy: 0.687 local terms energy: -139.240198 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -37.551 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: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -451.868286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.868286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.191385 (E_RNA) where: Base-Base interactions energy: -329.204 where: short stacking energy: -115.369 Base-Backbone interact. energy: -2.519 local terms energy: -122.545646 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -453.132479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.132479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.745456 (E_RNA) where: Base-Base interactions energy: -325.002 where: short stacking energy: -114.779 Base-Backbone interact. energy: -1.678 local terms energy: -128.065972 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -430.854028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.854028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.748698 (E_RNA) where: Base-Base interactions energy: -307.168 where: short stacking energy: -112.426 Base-Backbone interact. energy: 6.703 local terms energy: -132.283650 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -554.739824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.739824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.013684 (E_RNA) where: Base-Base interactions energy: -389.727 where: short stacking energy: -159.812 Base-Backbone interact. energy: -0.008 local terms energy: -165.277909 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -49.643 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: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -535.042330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.042330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.079333 (E_RNA) where: Base-Base interactions energy: -381.975 where: short stacking energy: -151.131 Base-Backbone interact. energy: -1.083 local terms energy: -152.020585 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -45.221 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: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -547.690105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.690105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.028486 (E_RNA) where: Base-Base interactions energy: -374.637 where: short stacking energy: -146.583 Base-Backbone interact. energy: -0.007 local terms energy: -173.678244 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -513.575430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.575430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.049778 (E_RNA) where: Base-Base interactions energy: -377.649 where: short stacking energy: -150.024 Base-Backbone interact. energy: -0.455 local terms energy: -135.946000 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -509.256058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.256058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.188327 (E_RNA) where: Base-Base interactions energy: -355.732 where: short stacking energy: -139.445 Base-Backbone interact. energy: -0.036 local terms energy: -154.420318 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -479.018366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.018366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.363216 (E_RNA) where: Base-Base interactions energy: -353.059 where: short stacking energy: -132.758 Base-Backbone interact. energy: 2.767 local terms energy: -129.071298 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -447.032618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.032618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.915439 (E_RNA) where: Base-Base interactions energy: -314.402 where: short stacking energy: -109.965 Base-Backbone interact. energy: -0.623 local terms energy: -137.247436 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.357 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -463.191943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.191943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.569710 (E_RNA) where: Base-Base interactions energy: -339.231 where: short stacking energy: -121.904 Base-Backbone interact. energy: 4.554 local terms energy: -128.892700 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -37.592 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: 64 Temperature: 1.300000 Total energy: -434.470347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.470347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.354975 (E_RNA) where: Base-Base interactions energy: -321.395 where: short stacking energy: -121.957 Base-Backbone interact. energy: 0.590 local terms energy: -114.549849 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -422.899647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.899647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.810647 (E_RNA) where: Base-Base interactions energy: -309.470 where: short stacking energy: -112.175 Base-Backbone interact. energy: 3.151 local terms energy: -119.491075 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -558.139130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.139130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.763961 (E_RNA) where: Base-Base interactions energy: -397.200 where: short stacking energy: -158.126 Base-Backbone interact. energy: -0.002 local terms energy: -161.562587 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -47.596 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: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -556.277707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.277707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.514157 (E_RNA) where: Base-Base interactions energy: -391.807 where: short stacking energy: -155.086 Base-Backbone interact. energy: -0.024 local terms energy: -164.683156 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -48.996 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: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -513.047091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.047091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.274316 (E_RNA) where: Base-Base interactions energy: -361.528 where: short stacking energy: -131.740 Base-Backbone interact. energy: -0.509 local terms energy: -151.337218 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -520.390193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.390193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.822833 (E_RNA) where: Base-Base interactions energy: -373.096 where: short stacking energy: -142.010 Base-Backbone interact. energy: 0.527 local terms energy: -148.253990 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -43.637 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: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -501.227016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.227016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.361817 (E_RNA) where: Base-Base interactions energy: -361.352 where: short stacking energy: -133.440 Base-Backbone interact. energy: -0.424 local terms energy: -139.585751 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -45.097 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: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -464.816465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.816465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.543647 (E_RNA) where: Base-Base interactions energy: -332.780 where: short stacking energy: -119.774 Base-Backbone interact. energy: -0.530 local terms energy: -132.233234 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -483.202284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.202284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.769277 (E_RNA) where: Base-Base interactions energy: -340.617 where: short stacking energy: -120.605 Base-Backbone interact. energy: 0.587 local terms energy: -145.754340 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -455.796026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.796026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.642110 (E_RNA) where: Base-Base interactions energy: -332.289 where: short stacking energy: -128.700 Base-Backbone interact. energy: -0.298 local terms energy: -129.055027 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 5.846 (S_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: 65 Temperature: 1.300000 Total energy: -425.626837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.626837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.172507 (E_RNA) where: Base-Base interactions energy: -308.848 where: short stacking energy: -107.297 Base-Backbone interact. energy: -0.677 local terms energy: -116.647748 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -33.648 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: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -434.132245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.132245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.722311 (E_RNA) where: Base-Base interactions energy: -316.793 where: short stacking energy: -111.876 Base-Backbone interact. energy: 3.843 local terms energy: -123.773119 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -562.395779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.395779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.831194 (E_RNA) where: Base-Base interactions energy: -392.674 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.126 local terms energy: -170.030748 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -51.208 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: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -554.546487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.546487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.994284 (E_RNA) where: Base-Base interactions energy: -393.099 where: short stacking energy: -159.379 Base-Backbone interact. energy: -0.003 local terms energy: -161.891762 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -49.539 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: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -530.175852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.175852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.924864 (E_RNA) where: Base-Base interactions energy: -380.024 where: short stacking energy: -147.971 Base-Backbone interact. energy: -0.565 local terms energy: -150.896040 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -509.081946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.081946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.845686 (E_RNA) where: Base-Base interactions energy: -362.011 where: short stacking energy: -138.817 Base-Backbone interact. energy: 0.235 local terms energy: -148.069141 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -470.460067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.460067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.048252 (E_RNA) where: Base-Base interactions energy: -334.360 where: short stacking energy: -119.418 Base-Backbone interact. energy: -1.229 local terms energy: -135.458549 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -36.824 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: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -506.246327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.246327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.491886 (E_RNA) where: Base-Base interactions energy: -374.911 where: short stacking energy: -148.970 Base-Backbone interact. energy: -0.081 local terms energy: -131.500378 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -45.886 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: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -484.223319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.223319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.802944 (E_RNA) where: Base-Base interactions energy: -356.339 where: short stacking energy: -136.738 Base-Backbone interact. energy: -0.640 local terms energy: -127.823846 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -446.966097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.966097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.938575 (E_RNA) where: Base-Base interactions energy: -324.741 where: short stacking energy: -128.782 Base-Backbone interact. energy: 0.810 local terms energy: -124.007706 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -437.687178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.687178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.432096 (E_RNA) where: Base-Base interactions energy: -316.147 where: short stacking energy: -116.441 Base-Backbone interact. energy: 4.476 local terms energy: -127.761133 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -464.004248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.004248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.458373 (E_RNA) where: Base-Base interactions energy: -348.180 where: short stacking energy: -130.510 Base-Backbone interact. energy: 0.457 local terms energy: -116.735514 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -559.580559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.580559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.815022 (E_RNA) where: Base-Base interactions energy: -400.578 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.001 local terms energy: -159.235596 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -48.921 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: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -548.414868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.414868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.859382 (E_RNA) where: Base-Base interactions energy: -397.241 where: short stacking energy: -158.420 Base-Backbone interact. energy: -0.045 local terms energy: -151.574247 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -530.886869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.886869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.977041 (E_RNA) where: Base-Base interactions energy: -380.930 where: short stacking energy: -148.433 Base-Backbone interact. energy: -0.713 local terms energy: -149.523119 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -528.009383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.009383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.234451 (E_RNA) where: Base-Base interactions energy: -376.233 where: short stacking energy: -143.042 Base-Backbone interact. energy: -0.641 local terms energy: -151.360533 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -42.124 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: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -479.800726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.800726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.365861 (E_RNA) where: Base-Base interactions energy: -349.092 where: short stacking energy: -129.318 Base-Backbone interact. energy: -0.946 local terms energy: -131.286142 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -501.935518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.935518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.285435 (E_RNA) where: Base-Base interactions energy: -362.815 where: short stacking energy: -144.278 Base-Backbone interact. energy: -0.093 local terms energy: -139.377822 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -39.835 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: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -506.946649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.946649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.595306 (E_RNA) where: Base-Base interactions energy: -367.159 where: short stacking energy: -142.911 Base-Backbone interact. energy: -0.127 local terms energy: -140.309481 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -428.725114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.725114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.440680 (E_RNA) where: Base-Base interactions energy: -301.985 where: short stacking energy: -106.247 Base-Backbone interact. energy: -0.105 local terms energy: -128.350511 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -454.066078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.066078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.363783 (E_RNA) where: Base-Base interactions energy: -332.109 where: short stacking energy: -124.761 Base-Backbone interact. energy: -0.600 local terms energy: -122.655551 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -37.991 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: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -442.250980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.250980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.620786 (E_RNA) where: Base-Base interactions energy: -317.396 where: short stacking energy: -105.221 Base-Backbone interact. energy: 0.282 local terms energy: -126.507676 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -561.886748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.886748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.079507 (E_RNA) where: Base-Base interactions energy: -401.904 where: short stacking energy: -162.862 Base-Backbone interact. energy: -0.003 local terms energy: -160.172385 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -544.822280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.822280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.905011 (E_RNA) where: Base-Base interactions energy: -384.427 where: short stacking energy: -151.412 Base-Backbone interact. energy: -0.005 local terms energy: -160.473812 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -47.831 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: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -525.102521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.102521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.218076 (E_RNA) where: Base-Base interactions energy: -380.746 where: short stacking energy: -147.223 Base-Backbone interact. energy: -0.082 local terms energy: -144.390117 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -40.909 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: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -518.453056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.453056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.552100 (E_RNA) where: Base-Base interactions energy: -378.553 where: short stacking energy: -143.795 Base-Backbone interact. energy: -0.373 local terms energy: -139.625308 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -46.034 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: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -497.214910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.214910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.770930 (E_RNA) where: Base-Base interactions energy: -361.315 where: short stacking energy: -127.959 Base-Backbone interact. energy: 0.710 local terms energy: -137.166073 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -39.961 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: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -487.125269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.125269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.302488 (E_RNA) where: Base-Base interactions energy: -355.674 where: short stacking energy: -125.382 Base-Backbone interact. energy: 3.626 local terms energy: -135.253872 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -39.661 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: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -457.617371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.617371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.181225 (E_RNA) where: Base-Base interactions energy: -328.610 where: short stacking energy: -116.474 Base-Backbone interact. energy: 0.356 local terms energy: -133.927230 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 4.564 (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: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -492.337815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.337815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.679739 (E_RNA) where: Base-Base interactions energy: -362.498 where: short stacking energy: -134.431 Base-Backbone interact. energy: 0.045 local terms energy: -130.226602 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -439.170530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.170530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.573143 (E_RNA) where: Base-Base interactions energy: -312.304 where: short stacking energy: -115.386 Base-Backbone interact. energy: 0.261 local terms energy: -128.529804 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -455.381006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.381006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.123933 (E_RNA) where: Base-Base interactions energy: -326.666 where: short stacking energy: -126.511 Base-Backbone interact. energy: -0.116 local terms energy: -129.899470 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -567.497425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.497425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.595783 (E_RNA) where: Base-Base interactions energy: -398.970 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.008 local terms energy: -168.617974 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -51.926 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: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -533.074405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.074405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.150507 (E_RNA) where: Base-Base interactions energy: -380.154 where: short stacking energy: -150.660 Base-Backbone interact. energy: -0.638 local terms energy: -152.358170 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -44.188 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: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -543.318565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.318565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.648803 (E_RNA) where: Base-Base interactions energy: -388.306 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.002 local terms energy: -155.340984 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -49.062 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: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -494.161147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.161147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.727641 (E_RNA) where: Base-Base interactions energy: -366.983 where: short stacking energy: -139.981 Base-Backbone interact. energy: -0.169 local terms energy: -129.576176 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 2.566 (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: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -504.479279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.479279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.109714 (E_RNA) where: Base-Base interactions energy: -360.331 where: short stacking energy: -135.820 Base-Backbone interact. energy: -0.349 local terms energy: -145.612159 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -470.504736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.504736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.003982 (E_RNA) where: Base-Base interactions energy: -341.939 where: short stacking energy: -121.173 Base-Backbone interact. energy: 0.755 local terms energy: -129.820779 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -31.741 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: 69 Temperature: 1.200000 Total energy: -467.123968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.123968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.954085 (E_RNA) where: Base-Base interactions energy: -343.853 where: short stacking energy: -121.316 Base-Backbone interact. energy: 1.304 local terms energy: -128.405917 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -33.688 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -470.612143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.612143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.945494 (E_RNA) where: Base-Base interactions energy: -340.692 where: short stacking energy: -128.231 Base-Backbone interact. energy: -0.004 local terms energy: -130.437315 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -425.201642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.201642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.397364 (E_RNA) where: Base-Base interactions energy: -320.040 where: short stacking energy: -113.697 Base-Backbone interact. energy: -1.195 local terms energy: -112.162283 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -29.941 Dist. restrs. and SS energy: 8.196 (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: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -447.924070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.924070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.688725 (E_RNA) where: Base-Base interactions energy: -319.847 where: short stacking energy: -120.811 Base-Backbone interact. energy: 2.362 local terms energy: -131.203647 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -36.065 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: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -544.031328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.031328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.342828 (E_RNA) where: Base-Base interactions energy: -381.797 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.894 local terms energy: -161.651625 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -557.713805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.713805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.997475 (E_RNA) where: Base-Base interactions energy: -402.518 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.042 local terms energy: -155.437469 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -49.514 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: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -549.078244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.078244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.280474 (E_RNA) where: Base-Base interactions energy: -384.185 where: short stacking energy: -156.020 Base-Backbone interact. energy: -0.008 local terms energy: -165.088069 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -484.115336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.115336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.905891 (E_RNA) where: Base-Base interactions energy: -355.276 where: short stacking energy: -135.515 Base-Backbone interact. energy: -0.634 local terms energy: -131.102896 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -508.752956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.752956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.272070 (E_RNA) where: Base-Base interactions energy: -365.624 where: short stacking energy: -136.306 Base-Backbone interact. energy: -0.870 local terms energy: -144.245282 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -452.634820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.634820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.256980 (E_RNA) where: Base-Base interactions energy: -324.975 where: short stacking energy: -123.116 Base-Backbone interact. energy: 3.421 local terms energy: -132.703244 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -487.709918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.709918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.781520 (E_RNA) where: Base-Base interactions energy: -341.702 where: short stacking energy: -123.775 Base-Backbone interact. energy: 0.599 local terms energy: -148.712811 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -447.142506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.142506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.300634 (E_RNA) where: Base-Base interactions energy: -318.908 where: short stacking energy: -118.947 Base-Backbone interact. energy: -0.184 local terms energy: -131.208757 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -454.739706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.739706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.790651 (E_RNA) where: Base-Base interactions energy: -338.415 where: short stacking energy: -126.936 Base-Backbone interact. energy: 0.607 local terms energy: -117.982761 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -401.461656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.461656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.418989 (E_RNA) where: Base-Base interactions energy: -290.873 where: short stacking energy: -98.860 Base-Backbone interact. energy: 0.187 local terms energy: -112.732360 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -541.502704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.502704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.062772 (E_RNA) where: Base-Base interactions energy: -380.948 where: short stacking energy: -150.190 Base-Backbone interact. energy: -0.979 local terms energy: -160.135572 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -47.564 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: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -567.575705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.575705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.036293 (E_RNA) where: Base-Base interactions energy: -402.410 where: short stacking energy: -165.046 Base-Backbone interact. energy: -0.002 local terms energy: -165.624877 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -538.734730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.734730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.908036 (E_RNA) where: Base-Base interactions energy: -379.495 where: short stacking energy: -152.490 Base-Backbone interact. energy: -0.004 local terms energy: -159.409177 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -47.337 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: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -503.780134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.780134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.122039 (E_RNA) where: Base-Base interactions energy: -357.241 where: short stacking energy: -137.217 Base-Backbone interact. energy: -0.516 local terms energy: -146.534670 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -478.925479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.925479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.378827 (E_RNA) where: Base-Base interactions energy: -346.428 where: short stacking energy: -127.461 Base-Backbone interact. energy: -0.368 local terms energy: -135.063223 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.481 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -485.531600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.531600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.647730 (E_RNA) where: Base-Base interactions energy: -358.822 where: short stacking energy: -133.287 Base-Backbone interact. energy: 0.079 local terms energy: -127.988057 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -435.522070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.522070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.752059 (E_RNA) where: Base-Base interactions energy: -321.509 where: short stacking energy: -118.652 Base-Backbone interact. energy: -0.257 local terms energy: -114.986530 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -33.198 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: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -447.779533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.779533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.671866 (E_RNA) where: Base-Base interactions energy: -322.065 where: short stacking energy: -124.136 Base-Backbone interact. energy: 0.177 local terms energy: -127.783450 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -449.180568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.180568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.569387 (E_RNA) where: Base-Base interactions energy: -320.579 where: short stacking energy: -116.925 Base-Backbone interact. energy: -1.062 local terms energy: -129.928739 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -394.600108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.600108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.878218 (E_RNA) where: Base-Base interactions energy: -278.497 where: short stacking energy: -99.083 Base-Backbone interact. energy: 1.469 local terms energy: -122.849724 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -566.698347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.698347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.244376 (E_RNA) where: Base-Base interactions energy: -398.016 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.307 local terms energy: -168.920972 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -525.234817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.234817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.442714 (E_RNA) where: Base-Base interactions energy: -381.494 where: short stacking energy: -146.187 Base-Backbone interact. energy: -0.741 local terms energy: -143.207106 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -519.633006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.633006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.659997 (E_RNA) where: Base-Base interactions energy: -369.221 where: short stacking energy: -138.920 Base-Backbone interact. energy: -0.289 local terms energy: -150.149388 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -42.964 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -530.153849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.153849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.487727 (E_RNA) where: Base-Base interactions energy: -375.067 where: short stacking energy: -150.887 Base-Backbone interact. energy: -0.001 local terms energy: -155.419350 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -481.452182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.452182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.353101 (E_RNA) where: Base-Base interactions energy: -340.719 where: short stacking energy: -130.317 Base-Backbone interact. energy: -0.630 local terms energy: -142.004342 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -479.701817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.701817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.987338 (E_RNA) where: Base-Base interactions energy: -358.400 where: short stacking energy: -135.201 Base-Backbone interact. energy: -0.685 local terms energy: -121.138825 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 0.286 (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: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -458.545850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.545850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.412805 (E_RNA) where: Base-Base interactions energy: -335.080 where: short stacking energy: -122.757 Base-Backbone interact. energy: -0.110 local terms energy: -124.222843 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -435.336481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.336481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.447142 (E_RNA) where: Base-Base interactions energy: -293.274 where: short stacking energy: -109.050 Base-Backbone interact. energy: 0.006 local terms energy: -143.179261 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -440.585671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.585671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.230430 (E_RNA) where: Base-Base interactions energy: -327.102 where: short stacking energy: -123.114 Base-Backbone interact. energy: 0.134 local terms energy: -115.262126 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -420.924893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.924893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.483166 (E_RNA) where: Base-Base interactions energy: -312.442 where: short stacking energy: -109.310 Base-Backbone interact. energy: -0.553 local terms energy: -108.488225 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -561.574461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.574461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.863699 (E_RNA) where: Base-Base interactions energy: -399.446 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.001 local terms energy: -162.416587 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -49.301 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: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -542.306673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.306673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.946437 (E_RNA) where: Base-Base interactions energy: -385.339 where: short stacking energy: -151.564 Base-Backbone interact. energy: -0.879 local terms energy: -156.727791 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -525.792992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.792992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.223332 (E_RNA) where: Base-Base interactions energy: -380.269 where: short stacking energy: -147.385 Base-Backbone interact. energy: 1.205 local terms energy: -147.159095 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -42.950 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: 73 Temperature: 1.050000 Total energy: -528.419747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.419747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.697823 (E_RNA) where: Base-Base interactions energy: -385.188 where: short stacking energy: -150.285 Base-Backbone interact. energy: -0.007 local terms energy: -143.502109 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -473.098089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.098089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.825194 (E_RNA) where: Base-Base interactions energy: -345.030 where: short stacking energy: -136.656 Base-Backbone interact. energy: 0.994 local terms energy: -129.899279 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -493.613876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.613876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.424873 (E_RNA) where: Base-Base interactions energy: -351.185 where: short stacking energy: -139.104 Base-Backbone interact. energy: 0.400 local terms energy: -143.640392 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -39.863 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: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -452.687916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.687916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.842810 (E_RNA) where: Base-Base interactions energy: -327.470 where: short stacking energy: -122.724 Base-Backbone interact. energy: -0.504 local terms energy: -125.868683 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -457.278109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.278109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.636333 (E_RNA) where: Base-Base interactions energy: -331.342 where: short stacking energy: -135.790 Base-Backbone interact. energy: -0.277 local terms energy: -128.017730 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -447.856804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.856804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.978161 (E_RNA) where: Base-Base interactions energy: -327.815 where: short stacking energy: -126.763 Base-Backbone interact. energy: -0.243 local terms energy: -121.919769 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -33.669 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -432.226223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.226223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.418430 (E_RNA) where: Base-Base interactions energy: -311.425 where: short stacking energy: -116.658 Base-Backbone interact. energy: 0.732 local terms energy: -123.725377 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -561.506746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.506746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.863603 (E_RNA) where: Base-Base interactions energy: -399.998 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.259 local terms energy: -161.735930 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -534.921210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.921210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.132326 (E_RNA) where: Base-Base interactions energy: -380.641 where: short stacking energy: -150.039 Base-Backbone interact. energy: -1.835 local terms energy: -152.655706 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -46.134 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: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -540.919414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.919414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.141911 (E_RNA) where: Base-Base interactions energy: -388.311 where: short stacking energy: -152.709 Base-Backbone interact. energy: -0.001 local terms energy: -152.830021 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -530.556590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.556590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.714984 (E_RNA) where: Base-Base interactions energy: -376.236 where: short stacking energy: -148.874 Base-Backbone interact. energy: -0.272 local terms energy: -154.599021 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -507.813087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.813087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.739475 (E_RNA) where: Base-Base interactions energy: -358.486 where: short stacking energy: -141.808 Base-Backbone interact. energy: -1.362 local terms energy: -148.891243 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -43.085 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: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -479.562346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.562346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.894080 (E_RNA) where: Base-Base interactions energy: -337.350 where: short stacking energy: -130.900 Base-Backbone interact. energy: 0.233 local terms energy: -144.776550 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 2.332 (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: 74 Temperature: 1.200000 Total energy: -470.019420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.019420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.414615 (E_RNA) where: Base-Base interactions energy: -335.236 where: short stacking energy: -132.556 Base-Backbone interact. energy: 0.044 local terms energy: -136.222380 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -435.286358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.286358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.528298 (E_RNA) where: Base-Base interactions energy: -312.389 where: short stacking energy: -115.004 Base-Backbone interact. energy: -0.007 local terms energy: -125.131886 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -443.172517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.172517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.774446 (E_RNA) where: Base-Base interactions energy: -317.172 where: short stacking energy: -123.440 Base-Backbone interact. energy: 0.461 local terms energy: -129.064022 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -35.810 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: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -444.593342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.593342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.462757 (E_RNA) where: Base-Base interactions energy: -325.313 where: short stacking energy: -119.910 Base-Backbone interact. energy: -0.238 local terms energy: -119.912117 where: bonds (distance) C4'-P energy: -9.131 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -33.394 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: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -558.145604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.145604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.458879 (E_RNA) where: Base-Base interactions energy: -398.843 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.003 local terms energy: -159.613660 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -51.514 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: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -554.168705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.168705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.352860 (E_RNA) where: Base-Base interactions energy: -388.893 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.001 local terms energy: -165.459601 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -517.416707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.416707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.929102 (E_RNA) where: Base-Base interactions energy: -370.256 where: short stacking energy: -144.991 Base-Backbone interact. energy: -0.200 local terms energy: -147.472884 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -42.483 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: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -513.567131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.567131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.899217 (E_RNA) where: Base-Base interactions energy: -353.978 where: short stacking energy: -139.163 Base-Backbone interact. energy: -0.444 local terms energy: -159.477251 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -43.261 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: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -512.937708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.937708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.616449 (E_RNA) where: Base-Base interactions energy: -357.507 where: short stacking energy: -139.476 Base-Backbone interact. energy: 0.063 local terms energy: -156.622916 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -468.648309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.648309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.657961 (E_RNA) where: Base-Base interactions energy: -338.072 where: short stacking energy: -123.746 Base-Backbone interact. energy: -0.054 local terms energy: -131.532305 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -455.459193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.459193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.139168 (E_RNA) where: Base-Base interactions energy: -337.820 where: short stacking energy: -126.754 Base-Backbone interact. energy: -0.385 local terms energy: -118.933730 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -32.263 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: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -442.377807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.377807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.386329 (E_RNA) where: Base-Base interactions energy: -330.329 where: short stacking energy: -114.103 Base-Backbone interact. energy: -0.603 local terms energy: -112.454477 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -428.139455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.139455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.730903 (E_RNA) where: Base-Base interactions energy: -320.209 where: short stacking energy: -116.532 Base-Backbone interact. energy: -0.020 local terms energy: -108.501881 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -34.272 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: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -444.456535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.456535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.347743 (E_RNA) where: Base-Base interactions energy: -329.133 where: short stacking energy: -110.878 Base-Backbone interact. energy: -0.012 local terms energy: -119.202393 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -559.096894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.096894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.283097 (E_RNA) where: Base-Base interactions energy: -390.678 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.001 local terms energy: -169.141211 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -553.324120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.324120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.787737 (E_RNA) where: Base-Base interactions energy: -387.731 where: short stacking energy: -156.182 Base-Backbone interact. energy: -0.001 local terms energy: -166.055520 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -48.165 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: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -525.874771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.874771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.156373 (E_RNA) where: Base-Base interactions energy: -376.255 where: short stacking energy: -139.762 Base-Backbone interact. energy: -0.180 local terms energy: -149.722024 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -41.996 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: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -501.630884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.630884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.875503 (E_RNA) where: Base-Base interactions energy: -353.073 where: short stacking energy: -139.939 Base-Backbone interact. energy: -0.015 local terms energy: -150.019400 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -477.259187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.259187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.168658 (E_RNA) where: Base-Base interactions energy: -336.811 where: short stacking energy: -128.886 Base-Backbone interact. energy: 0.742 local terms energy: -142.099306 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -501.499937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.499937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.058803 (E_RNA) where: Base-Base interactions energy: -359.891 where: short stacking energy: -131.091 Base-Backbone interact. energy: -0.464 local terms energy: -141.703860 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -40.256 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: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -467.316407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.316407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.482922 (E_RNA) where: Base-Base interactions energy: -347.592 where: short stacking energy: -121.046 Base-Backbone interact. energy: 2.007 local terms energy: -122.897964 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -453.852192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.852192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.034746 (E_RNA) where: Base-Base interactions energy: -326.248 where: short stacking energy: -121.466 Base-Backbone interact. energy: 1.937 local terms energy: -130.724160 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -442.349494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.349494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.271443 (E_RNA) where: Base-Base interactions energy: -324.988 where: short stacking energy: -113.876 Base-Backbone interact. energy: 2.582 local terms energy: -121.865455 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -405.289170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.289170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.644872 (E_RNA) where: Base-Base interactions energy: -297.134 where: short stacking energy: -107.286 Base-Backbone interact. energy: -1.193 local terms energy: -109.317670 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -29.097 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -560.232847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.232847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.569753 (E_RNA) where: Base-Base interactions energy: -392.212 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.001 local terms energy: -168.356768 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -535.163999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.163999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.396438 (E_RNA) where: Base-Base interactions energy: -380.568 where: short stacking energy: -148.750 Base-Backbone interact. energy: -0.980 local terms energy: -153.848982 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -45.982 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: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -553.364828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.364828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.647727 (E_RNA) where: Base-Base interactions energy: -390.456 where: short stacking energy: -152.758 Base-Backbone interact. energy: -0.003 local terms energy: -163.188735 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -479.989118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.989118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.080465 (E_RNA) where: Base-Base interactions energy: -343.344 where: short stacking energy: -131.934 Base-Backbone interact. energy: -0.619 local terms energy: -137.117039 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -35.682 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: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -490.127912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.127912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.439005 (E_RNA) where: Base-Base interactions energy: -352.907 where: short stacking energy: -136.180 Base-Backbone interact. energy: 0.409 local terms energy: -137.940915 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -509.216952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.216952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.573967 (E_RNA) where: Base-Base interactions energy: -369.598 where: short stacking energy: -136.864 Base-Backbone interact. energy: -0.308 local terms energy: -140.352579 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 0.357 (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: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -454.274228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.274228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.061854 (E_RNA) where: Base-Base interactions energy: -329.803 where: short stacking energy: -119.614 Base-Backbone interact. energy: 0.546 local terms energy: -128.804624 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -450.561869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.561869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.768140 (E_RNA) where: Base-Base interactions energy: -317.216 where: short stacking energy: -125.528 Base-Backbone interact. energy: -0.118 local terms energy: -138.434524 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 5.206 (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: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -441.476008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.476008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.705536 (E_RNA) where: Base-Base interactions energy: -302.086 where: short stacking energy: -101.388 Base-Backbone interact. energy: 0.405 local terms energy: -140.024252 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -390.412795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.412795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.759322 (E_RNA) where: Base-Base interactions energy: -287.821 where: short stacking energy: -111.912 Base-Backbone interact. energy: 3.299 local terms energy: -110.236537 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 4.347 (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: 78 Temperature: 0.900000 Total energy: -570.135404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.135404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.256572 (E_RNA) where: Base-Base interactions energy: -400.735 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.001 local terms energy: -169.520175 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -535.499618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.499618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.669906 (E_RNA) where: Base-Base interactions energy: -383.674 where: short stacking energy: -149.886 Base-Backbone interact. energy: -0.117 local terms energy: -151.879111 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -42.953 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: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -547.087312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.087312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.467579 (E_RNA) where: Base-Base interactions energy: -385.823 where: short stacking energy: -149.287 Base-Backbone interact. energy: 0.179 local terms energy: -161.823320 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -45.632 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: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -484.084031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.084031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.562451 (E_RNA) where: Base-Base interactions energy: -353.315 where: short stacking energy: -126.165 Base-Backbone interact. energy: -0.681 local terms energy: -130.566256 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -512.192923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.192923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.506763 (E_RNA) where: Base-Base interactions energy: -370.857 where: short stacking energy: -141.235 Base-Backbone interact. energy: -0.054 local terms energy: -142.656775 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -510.839943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.839943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.138199 (E_RNA) where: Base-Base interactions energy: -371.224 where: short stacking energy: -136.310 Base-Backbone interact. energy: -0.378 local terms energy: -139.536524 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -43.183 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: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -465.312745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.312745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.925072 (E_RNA) where: Base-Base interactions energy: -334.617 where: short stacking energy: -126.980 Base-Backbone interact. energy: -0.026 local terms energy: -132.281712 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -446.998994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.998994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.609645 (E_RNA) where: Base-Base interactions energy: -326.342 where: short stacking energy: -121.252 Base-Backbone interact. energy: -0.473 local terms energy: -122.794780 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -389.424881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.424881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.951780 (E_RNA) where: Base-Base interactions energy: -279.270 where: short stacking energy: -95.123 Base-Backbone interact. energy: -1.210 local terms energy: -114.471881 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 5.527 (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: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -424.914832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.914832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.230972 (E_RNA) where: Base-Base interactions energy: -311.667 where: short stacking energy: -110.337 Base-Backbone interact. energy: 0.074 local terms energy: -118.637691 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -558.073819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.073819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.186222 (E_RNA) where: Base-Base interactions energy: -392.735 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.001 local terms energy: -166.089606 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -545.547335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.547335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.918022 (E_RNA) where: Base-Base interactions energy: -385.029 where: short stacking energy: -155.835 Base-Backbone interact. energy: -0.022 local terms energy: -160.866454 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -48.313 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: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -517.624047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.624047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.824857 (E_RNA) where: Base-Base interactions energy: -371.464 where: short stacking energy: -145.776 Base-Backbone interact. energy: -0.064 local terms energy: -146.297557 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -42.768 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: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -505.420187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.420187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.611257 (E_RNA) where: Base-Base interactions energy: -366.225 where: short stacking energy: -136.432 Base-Backbone interact. energy: -0.294 local terms energy: -139.092445 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -492.779169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.779169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.259690 (E_RNA) where: Base-Base interactions energy: -356.113 where: short stacking energy: -130.662 Base-Backbone interact. energy: -0.212 local terms energy: -139.753912 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.819 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -500.463647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.463647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.706076 (E_RNA) where: Base-Base interactions energy: -359.776 where: short stacking energy: -134.298 Base-Backbone interact. energy: -0.947 local terms energy: -139.983419 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -459.617899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.617899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.517579 (E_RNA) where: Base-Base interactions energy: -329.974 where: short stacking energy: -120.882 Base-Backbone interact. energy: 2.248 local terms energy: -134.120763 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -444.368885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.368885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.781624 (E_RNA) where: Base-Base interactions energy: -320.692 where: short stacking energy: -130.706 Base-Backbone interact. energy: 1.184 local terms energy: -127.273892 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -365.605659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.605659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.864427 (E_RNA) where: Base-Base interactions energy: -288.612 where: short stacking energy: -108.426 Base-Backbone interact. energy: 0.839 local terms energy: -95.091508 where: bonds (distance) C4'-P energy: -6.826 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 17.259 (S_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: 79 Temperature: 1.350000 Total energy: -409.597938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.597938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.562908 (E_RNA) where: Base-Base interactions energy: -314.132 where: short stacking energy: -119.037 Base-Backbone interact. energy: -1.510 local terms energy: -95.921050 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 1.965 (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: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -555.963267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.963267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.216615 (E_RNA) where: Base-Base interactions energy: -392.972 where: short stacking energy: -155.025 Base-Backbone interact. energy: -0.003 local terms energy: -163.241526 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -48.461 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: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -550.032969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.032969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.131827 (E_RNA) where: Base-Base interactions energy: -385.561 where: short stacking energy: -150.718 Base-Backbone interact. energy: 0.310 local terms energy: -164.880730 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -49.673 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: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -526.611621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.611621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.114353 (E_RNA) where: Base-Base interactions energy: -373.934 where: short stacking energy: -146.197 Base-Backbone interact. energy: -0.271 local terms energy: -152.909281 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -500.502041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.502041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.674612 (E_RNA) where: Base-Base interactions energy: -360.639 where: short stacking energy: -138.362 Base-Backbone interact. energy: -0.064 local terms energy: -140.892517 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -486.541678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.541678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.976760 (E_RNA) where: Base-Base interactions energy: -357.488 where: short stacking energy: -138.372 Base-Backbone interact. energy: -0.787 local terms energy: -128.701992 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -37.160 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: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -505.638545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.638545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.002146 (E_RNA) where: Base-Base interactions energy: -364.071 where: short stacking energy: -136.188 Base-Backbone interact. energy: -0.562 local terms energy: -142.071472 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -477.641917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.641917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.389143 (E_RNA) where: Base-Base interactions energy: -344.068 where: short stacking energy: -134.735 Base-Backbone interact. energy: -0.165 local terms energy: -135.720518 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -426.984690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.984690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.147739 (E_RNA) where: Base-Base interactions energy: -318.248 where: short stacking energy: -118.182 Base-Backbone interact. energy: 3.457 local terms energy: -114.357540 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -30.584 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -436.560238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.560238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.137514 (E_RNA) where: Base-Base interactions energy: -328.220 where: short stacking energy: -117.870 Base-Backbone interact. energy: -0.042 local terms energy: -108.875786 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -34.807 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: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -393.729992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.729992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.202092 (E_RNA) where: Base-Base interactions energy: -285.591 where: short stacking energy: -110.369 Base-Backbone interact. energy: -0.127 local terms energy: -113.483993 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -558.889867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.889867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.224225 (E_RNA) where: Base-Base interactions energy: -388.792 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.156 local terms energy: -170.276176 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -49.233 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: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -550.116026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.116026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.423095 (E_RNA) where: Base-Base interactions energy: -391.487 where: short stacking energy: -153.917 Base-Backbone interact. energy: -0.069 local terms energy: -159.534436 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -516.793631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.793631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.395567 (E_RNA) where: Base-Base interactions energy: -374.578 where: short stacking energy: -146.675 Base-Backbone interact. energy: -0.320 local terms energy: -142.497267 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -502.121189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.121189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.645915 (E_RNA) where: Base-Base interactions energy: -363.321 where: short stacking energy: -143.198 Base-Backbone interact. energy: -1.011 local terms energy: -138.313998 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -516.958669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.958669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.253955 (E_RNA) where: Base-Base interactions energy: -366.397 where: short stacking energy: -142.617 Base-Backbone interact. energy: 0.611 local terms energy: -152.809095 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -472.437852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.437852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.594490 (E_RNA) where: Base-Base interactions energy: -334.396 where: short stacking energy: -122.365 Base-Backbone interact. energy: 1.526 local terms energy: -140.127424 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -476.732704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.732704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.751262 (E_RNA) where: Base-Base interactions energy: -333.421 where: short stacking energy: -124.536 Base-Backbone interact. energy: -0.721 local terms energy: -143.609109 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -39.983 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: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -439.190198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.190198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.356189 (E_RNA) where: Base-Base interactions energy: -316.816 where: short stacking energy: -120.697 Base-Backbone interact. energy: -0.089 local terms energy: -124.451924 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -405.556740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.556740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.285469 (E_RNA) where: Base-Base interactions energy: -295.020 where: short stacking energy: -107.646 Base-Backbone interact. energy: 1.771 local terms energy: -117.036294 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -34.160 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -395.093735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.093735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.546397 (E_RNA) where: Base-Base interactions energy: -294.168 where: short stacking energy: -113.482 Base-Backbone interact. energy: -0.696 local terms energy: -107.682491 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -551.211087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.211087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.310593 (E_RNA) where: Base-Base interactions energy: -388.440 where: short stacking energy: -152.952 Base-Backbone interact. energy: -0.002 local terms energy: -162.868804 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -548.609121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.609121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.866092 (E_RNA) where: Base-Base interactions energy: -384.942 where: short stacking energy: -146.573 Base-Backbone interact. energy: -0.005 local terms energy: -163.918476 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -512.609197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.609197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.279343 (E_RNA) where: Base-Base interactions energy: -362.212 where: short stacking energy: -142.528 Base-Backbone interact. energy: -0.473 local terms energy: -150.594949 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -512.017647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.017647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.182814 (E_RNA) where: Base-Base interactions energy: -372.568 where: short stacking energy: -141.503 Base-Backbone interact. energy: -0.056 local terms energy: -139.699221 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -533.095776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.095776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.412808 (E_RNA) where: Base-Base interactions energy: -388.402 where: short stacking energy: -145.250 Base-Backbone interact. energy: -0.014 local terms energy: -144.997353 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -465.565568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.565568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.289008 (E_RNA) where: Base-Base interactions energy: -347.096 where: short stacking energy: -131.024 Base-Backbone interact. energy: -0.761 local terms energy: -118.432244 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -36.196 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: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -467.434006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.434006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.815670 (E_RNA) where: Base-Base interactions energy: -334.683 where: short stacking energy: -118.367 Base-Backbone interact. energy: 1.147 local terms energy: -134.278809 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -36.459 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: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -440.607141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.607141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.381824 (E_RNA) where: Base-Base interactions energy: -311.480 where: short stacking energy: -115.477 Base-Backbone interact. energy: -0.456 local terms energy: -132.313285 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.868 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -393.681004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.681004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.452753 (E_RNA) where: Base-Base interactions energy: -284.623 where: short stacking energy: -107.203 Base-Backbone interact. energy: 3.637 local terms energy: -116.466791 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -31.395 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: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -429.228241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.228241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.992575 (E_RNA) where: Base-Base interactions energy: -321.764 where: short stacking energy: -128.041 Base-Backbone interact. energy: -0.752 local terms energy: -110.477190 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 3.764 (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: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -559.055630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.055630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.549985 (E_RNA) where: Base-Base interactions energy: -394.639 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.010 local terms energy: -164.900192 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -558.587780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.587780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.765918 (E_RNA) where: Base-Base interactions energy: -395.083 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.001 local terms energy: -164.171398 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -511.320596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.320596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.726747 (E_RNA) where: Base-Base interactions energy: -366.870 where: short stacking energy: -140.087 Base-Backbone interact. energy: -1.005 local terms energy: -143.851501 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -530.648620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.648620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.836056 (E_RNA) where: Base-Base interactions energy: -379.893 where: short stacking energy: -146.544 Base-Backbone interact. energy: -0.046 local terms energy: -151.681265 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -501.340617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.340617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.799123 (E_RNA) where: Base-Base interactions energy: -354.778 where: short stacking energy: -137.711 Base-Backbone interact. energy: -0.005 local terms energy: -147.015894 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -44.340 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: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -459.824402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.824402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.678495 (E_RNA) where: Base-Base interactions energy: -325.911 where: short stacking energy: -116.973 Base-Backbone interact. energy: 1.078 local terms energy: -135.844623 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -456.210447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.210447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.248069 (E_RNA) where: Base-Base interactions energy: -318.957 where: short stacking energy: -117.421 Base-Backbone interact. energy: 2.175 local terms energy: -140.465827 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -464.010015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.010015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.465641 (E_RNA) where: Base-Base interactions energy: -339.134 where: short stacking energy: -125.329 Base-Backbone interact. energy: -0.634 local terms energy: -131.576852 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.879 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -425.668201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.668201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.421563 (E_RNA) where: Base-Base interactions energy: -314.240 where: short stacking energy: -109.610 Base-Backbone interact. energy: 1.071 local terms energy: -113.251632 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -35.066 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: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -447.983777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.983777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.885140 (E_RNA) where: Base-Base interactions energy: -343.620 where: short stacking energy: -121.577 Base-Backbone interact. energy: -0.098 local terms energy: -107.167562 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -556.227029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.227029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.402361 (E_RNA) where: Base-Base interactions energy: -400.453 where: short stacking energy: -155.087 Base-Backbone interact. energy: -0.050 local terms energy: -156.627726 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -542.255432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.255432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.385087 (E_RNA) where: Base-Base interactions energy: -387.435 where: short stacking energy: -151.116 Base-Backbone interact. energy: -0.023 local terms energy: -154.927786 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -43.213 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: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -546.350112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.350112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.700394 (E_RNA) where: Base-Base interactions energy: -392.747 where: short stacking energy: -156.021 Base-Backbone interact. energy: -0.001 local terms energy: -154.207601 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -52.565 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -499.554439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.554439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.378668 (E_RNA) where: Base-Base interactions energy: -358.530 where: short stacking energy: -136.609 Base-Backbone interact. energy: -0.886 local terms energy: -141.963423 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -486.494504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.494504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.827062 (E_RNA) where: Base-Base interactions energy: -344.548 where: short stacking energy: -124.721 Base-Backbone interact. energy: 0.671 local terms energy: -142.949954 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -502.852859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.852859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.747075 (E_RNA) where: Base-Base interactions energy: -368.113 where: short stacking energy: -142.647 Base-Backbone interact. energy: -0.074 local terms energy: -135.697130 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -456.078842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.078842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.648867 (E_RNA) where: Base-Base interactions energy: -311.957 where: short stacking energy: -112.050 Base-Backbone interact. energy: -0.146 local terms energy: -146.021860 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -482.423859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.423859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.000678 (E_RNA) where: Base-Base interactions energy: -355.639 where: short stacking energy: -137.673 Base-Backbone interact. energy: -0.629 local terms energy: -127.299593 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -464.017587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.017587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.337014 (E_RNA) where: Base-Base interactions energy: -336.231 where: short stacking energy: -117.774 Base-Backbone interact. energy: -1.137 local terms energy: -129.969409 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -413.698244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.698244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.790859 (E_RNA) where: Base-Base interactions energy: -292.703 where: short stacking energy: -107.381 Base-Backbone interact. energy: 2.414 local terms energy: -127.502000 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -555.222931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.222931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.704667 (E_RNA) where: Base-Base interactions energy: -387.190 where: short stacking energy: -154.367 Base-Backbone interact. energy: -0.002 local terms energy: -168.512674 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -50.006 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: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -551.709569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.709569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.785496 (E_RNA) where: Base-Base interactions energy: -392.970 where: short stacking energy: -157.117 Base-Backbone interact. energy: -0.013 local terms energy: -159.139604 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -538.845353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.845353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.517000 (E_RNA) where: Base-Base interactions energy: -378.313 where: short stacking energy: -153.799 Base-Backbone interact. energy: -0.028 local terms energy: -161.175322 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -497.926943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.926943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.268425 (E_RNA) where: Base-Base interactions energy: -361.821 where: short stacking energy: -133.083 Base-Backbone interact. energy: 9.726 local terms energy: -146.173294 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -40.204 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: 85 Temperature: 1.100000 Total energy: -478.171630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.171630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.957522 (E_RNA) where: Base-Base interactions energy: -331.554 where: short stacking energy: -122.174 Base-Backbone interact. energy: -1.344 local terms energy: -146.060333 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -511.888476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.888476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.267030 (E_RNA) where: Base-Base interactions energy: -365.721 where: short stacking energy: -143.536 Base-Backbone interact. energy: -0.053 local terms energy: -146.793268 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -472.250211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.250211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.473124 (E_RNA) where: Base-Base interactions energy: -346.949 where: short stacking energy: -130.561 Base-Backbone interact. energy: 0.393 local terms energy: -125.917093 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -35.714 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: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -486.829686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.829686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.400820 (E_RNA) where: Base-Base interactions energy: -356.287 where: short stacking energy: -128.501 Base-Backbone interact. energy: -0.544 local terms energy: -130.569614 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -35.805 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: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -471.994104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.994104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.544374 (E_RNA) where: Base-Base interactions energy: -348.435 where: short stacking energy: -132.129 Base-Backbone interact. energy: -0.007 local terms energy: -125.102368 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -425.137436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.137436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.611212 (E_RNA) where: Base-Base interactions energy: -306.733 where: short stacking energy: -118.817 Base-Backbone interact. energy: -0.562 local terms energy: -121.316267 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 3.474 (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: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -557.769304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.769304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.233355 (E_RNA) where: Base-Base interactions energy: -393.060 where: short stacking energy: -150.999 Base-Backbone interact. energy: -0.001 local terms energy: -165.172202 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -50.320 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: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -542.281899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.281899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.408806 (E_RNA) where: Base-Base interactions energy: -387.619 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.091 local terms energy: -154.698618 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -46.603 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: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -537.800585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.800585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.999806 (E_RNA) where: Base-Base interactions energy: -391.756 where: short stacking energy: -151.742 Base-Backbone interact. energy: -0.255 local terms energy: -145.989097 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -44.210 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: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -498.846874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.846874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.379347 (E_RNA) where: Base-Base interactions energy: -369.078 where: short stacking energy: -142.130 Base-Backbone interact. energy: 0.535 local terms energy: -130.836023 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -38.857 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: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -534.615901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.615901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.768546 (E_RNA) where: Base-Base interactions energy: -376.639 where: short stacking energy: -149.820 Base-Backbone interact. energy: -0.003 local terms energy: -158.126146 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -48.163 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: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -480.362090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.362090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.142415 (E_RNA) where: Base-Base interactions energy: -352.120 where: short stacking energy: -134.442 Base-Backbone interact. energy: -0.840 local terms energy: -128.182500 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -36.809 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: 86 Temperature: 1.200000 Total energy: -494.874379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.874379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.656596 (E_RNA) where: Base-Base interactions energy: -356.606 where: short stacking energy: -143.704 Base-Backbone interact. energy: 0.025 local terms energy: -139.538623 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -454.002090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.002090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.308686 (E_RNA) where: Base-Base interactions energy: -343.179 where: short stacking energy: -126.357 Base-Backbone interact. energy: -0.107 local terms energy: -111.022977 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -33.436 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: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -485.082302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.082302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.387054 (E_RNA) where: Base-Base interactions energy: -341.955 where: short stacking energy: -127.335 Base-Backbone interact. energy: -0.002 local terms energy: -143.429743 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -43.813 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: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -418.123184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.123184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.299015 (E_RNA) where: Base-Base interactions energy: -300.071 where: short stacking energy: -110.734 Base-Backbone interact. energy: -0.398 local terms energy: -120.829629 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: 3.176 (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: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -565.422566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.422566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.659847 (E_RNA) where: Base-Base interactions energy: -395.158 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.001 local terms energy: -170.501475 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -51.285 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: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -548.513556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.513556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.871768 (E_RNA) where: Base-Base interactions energy: -393.527 where: short stacking energy: -158.876 Base-Backbone interact. energy: -0.043 local terms energy: -155.315825 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -531.152260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.152260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.646634 (E_RNA) where: Base-Base interactions energy: -383.366 where: short stacking energy: -149.456 Base-Backbone interact. energy: -0.159 local terms energy: -148.122601 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -530.588580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.588580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.430471 (E_RNA) where: Base-Base interactions energy: -371.742 where: short stacking energy: -144.451 Base-Backbone interact. energy: -0.015 local terms energy: -159.728420 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -487.921292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.921292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.613322 (E_RNA) where: Base-Base interactions energy: -352.833 where: short stacking energy: -134.957 Base-Backbone interact. energy: 0.001 local terms energy: -136.781928 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -516.890091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.890091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.140761 (E_RNA) where: Base-Base interactions energy: -370.972 where: short stacking energy: -143.146 Base-Backbone interact. energy: -0.206 local terms energy: -147.516276 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -472.116798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.116798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.596211 (E_RNA) where: Base-Base interactions energy: -346.809 where: short stacking energy: -126.139 Base-Backbone interact. energy: -0.531 local terms energy: -128.256251 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -510.204557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.204557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.688754 (E_RNA) where: Base-Base interactions energy: -361.213 where: short stacking energy: -140.269 Base-Backbone interact. energy: -0.000 local terms energy: -149.475772 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -45.542 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: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -435.855176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.855176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.310507 (E_RNA) where: Base-Base interactions energy: -317.685 where: short stacking energy: -126.317 Base-Backbone interact. energy: -0.701 local terms energy: -122.924686 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -423.783178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.783178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.719841 (E_RNA) where: Base-Base interactions energy: -314.406 where: short stacking energy: -125.545 Base-Backbone interact. energy: 1.006 local terms energy: -113.320223 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 2.937 (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: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -545.340266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.340266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.590702 (E_RNA) where: Base-Base interactions energy: -395.956 where: short stacking energy: -156.281 Base-Backbone interact. energy: -0.002 local terms energy: -150.038309 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -547.073143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.073143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.217391 (E_RNA) where: Base-Base interactions energy: -386.497 where: short stacking energy: -153.388 Base-Backbone interact. energy: -0.066 local terms energy: -160.654277 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -49.517 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: 88 Temperature: 1.000000 Total energy: -529.836365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.836365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.176241 (E_RNA) where: Base-Base interactions energy: -379.544 where: short stacking energy: -149.001 Base-Backbone interact. energy: -0.003 local terms energy: -150.628853 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -536.326753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.326753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.421734 (E_RNA) where: Base-Base interactions energy: -377.876 where: short stacking energy: -149.672 Base-Backbone interact. energy: -0.001 local terms energy: -158.545122 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -47.334 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: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -506.458712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.458712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.642085 (E_RNA) where: Base-Base interactions energy: -365.558 where: short stacking energy: -135.667 Base-Backbone interact. energy: -0.219 local terms energy: -140.865821 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -494.760543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.760543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.675349 (E_RNA) where: Base-Base interactions energy: -353.774 where: short stacking energy: -133.713 Base-Backbone interact. energy: 0.815 local terms energy: -143.715596 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -511.559790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.559790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.183862 (E_RNA) where: Base-Base interactions energy: -373.605 where: short stacking energy: -142.508 Base-Backbone interact. energy: -0.012 local terms energy: -138.566641 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -44.208 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: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -457.095571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.095571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.523888 (E_RNA) where: Base-Base interactions energy: -323.632 where: short stacking energy: -121.540 Base-Backbone interact. energy: -0.556 local terms energy: -136.335510 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -427.001322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.001322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.530513 (E_RNA) where: Base-Base interactions energy: -314.644 where: short stacking energy: -122.898 Base-Backbone interact. energy: -0.114 local terms energy: -113.771931 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -10.964 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -402.797597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.797597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.063870 (E_RNA) where: Base-Base interactions energy: -289.988 where: short stacking energy: -114.021 Base-Backbone interact. energy: -1.078 local terms energy: -120.998041 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 9.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -553.301366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.301366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.371145 (E_RNA) where: Base-Base interactions energy: -394.938 where: short stacking energy: -155.653 Base-Backbone interact. energy: -0.000 local terms energy: -158.433196 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -551.790177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.790177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.602905 (E_RNA) where: Base-Base interactions energy: -390.706 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.004 local terms energy: -161.892606 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -51.164 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: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -556.714831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.714831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.963318 (E_RNA) where: Base-Base interactions energy: -386.863 where: short stacking energy: -154.183 Base-Backbone interact. energy: -0.001 local terms energy: -170.099638 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -49.813 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: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -534.843005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.843005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.187186 (E_RNA) where: Base-Base interactions energy: -387.759 where: short stacking energy: -156.342 Base-Backbone interact. energy: -0.064 local terms energy: -147.364168 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -47.589 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: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -514.767671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.767671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.811478 (E_RNA) where: Base-Base interactions energy: -363.820 where: short stacking energy: -139.077 Base-Backbone interact. energy: -0.366 local terms energy: -150.625247 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -531.845196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.845196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.549007 (E_RNA) where: Base-Base interactions energy: -383.026 where: short stacking energy: -151.982 Base-Backbone interact. energy: -0.092 local terms energy: -149.431692 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -49.419 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: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -464.712292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.712292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.454771 (E_RNA) where: Base-Base interactions energy: -327.280 where: short stacking energy: -118.689 Base-Backbone interact. energy: 0.718 local terms energy: -140.892688 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -452.349219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.349219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.132673 (E_RNA) where: Base-Base interactions energy: -329.678 where: short stacking energy: -115.911 Base-Backbone interact. energy: -0.691 local terms energy: -122.763665 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -420.193342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.193342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.740004 (E_RNA) where: Base-Base interactions energy: -318.302 where: short stacking energy: -114.047 Base-Backbone interact. energy: -0.162 local terms energy: -104.276291 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -439.402742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.402742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.646603 (E_RNA) where: Base-Base interactions energy: -318.200 where: short stacking energy: -122.731 Base-Backbone interact. energy: -0.303 local terms energy: -128.143555 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 7.244 (S_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: 90 Temperature: 0.900000 Total energy: -560.655923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.655923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.275962 (E_RNA) where: Base-Base interactions energy: -401.726 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.003 local terms energy: -159.546264 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -540.641660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.641660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.679014 (E_RNA) where: Base-Base interactions energy: -389.573 where: short stacking energy: -154.862 Base-Backbone interact. energy: -0.122 local terms energy: -150.983651 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -46.750 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: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -545.006123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.006123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.044148 (E_RNA) where: Base-Base interactions energy: -389.253 where: short stacking energy: -157.101 Base-Backbone interact. energy: -0.012 local terms energy: -155.779225 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -528.165392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.165392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.189305 (E_RNA) where: Base-Base interactions energy: -373.259 where: short stacking energy: -141.121 Base-Backbone interact. energy: -0.065 local terms energy: -155.864659 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -47.245 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: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -533.787633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.787633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.117197 (E_RNA) where: Base-Base interactions energy: -393.300 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.008 local terms energy: -140.809483 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -50.467 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: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -507.238357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.238357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.558566 (E_RNA) where: Base-Base interactions energy: -353.646 where: short stacking energy: -139.231 Base-Backbone interact. energy: -0.718 local terms energy: -153.193915 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -44.330 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: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -468.093800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.093800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.346201 (E_RNA) where: Base-Base interactions energy: -334.973 where: short stacking energy: -128.587 Base-Backbone interact. energy: -0.966 local terms energy: -133.407669 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -456.878103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.878103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.438694 (E_RNA) where: Base-Base interactions energy: -329.493 where: short stacking energy: -116.629 Base-Backbone interact. energy: 1.139 local terms energy: -130.084659 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -429.682919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.682919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.929872 (E_RNA) where: Base-Base interactions energy: -322.981 where: short stacking energy: -124.988 Base-Backbone interact. energy: -0.501 local terms energy: -108.447973 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -413.143591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.143591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.144004 (E_RNA) where: Base-Base interactions energy: -300.475 where: short stacking energy: -106.924 Base-Backbone interact. energy: 0.084 local terms energy: -114.752493 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -555.400237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.400237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.580273 (E_RNA) where: Base-Base interactions energy: -399.658 where: short stacking energy: -161.624 Base-Backbone interact. energy: -0.016 local terms energy: -155.906209 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -49.087 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: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -554.617574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.617574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.055219 (E_RNA) where: Base-Base interactions energy: -394.423 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.182 local terms energy: -160.449651 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -48.772 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: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -547.890333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.890333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.038820 (E_RNA) where: Base-Base interactions energy: -386.775 where: short stacking energy: -145.828 Base-Backbone interact. energy: -0.044 local terms energy: -161.220072 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -535.545848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.545848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.885604 (E_RNA) where: Base-Base interactions energy: -384.195 where: short stacking energy: -149.189 Base-Backbone interact. energy: -0.053 local terms energy: -151.638367 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -529.883462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.883462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.322009 (E_RNA) where: Base-Base interactions energy: -381.547 where: short stacking energy: -150.520 Base-Backbone interact. energy: -0.694 local terms energy: -148.081955 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -500.637014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.637014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.388093 (E_RNA) where: Base-Base interactions energy: -367.147 where: short stacking energy: -140.685 Base-Backbone interact. energy: -0.330 local terms energy: -135.424828 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -467.112398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.112398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.930488 (E_RNA) where: Base-Base interactions energy: -325.693 where: short stacking energy: -131.822 Base-Backbone interact. energy: -0.479 local terms energy: -143.759277 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -451.676100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.676100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.426865 (E_RNA) where: Base-Base interactions energy: -321.091 where: short stacking energy: -119.778 Base-Backbone interact. energy: -0.741 local terms energy: -130.594292 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -445.966569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.966569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.296899 (E_RNA) where: Base-Base interactions energy: -321.526 where: short stacking energy: -119.627 Base-Backbone interact. energy: -0.061 local terms energy: -127.709819 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -417.191644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.191644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.895542 (E_RNA) where: Base-Base interactions energy: -317.072 where: short stacking energy: -115.345 Base-Backbone interact. energy: -0.744 local terms energy: -104.078985 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -32.081 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -557.255529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.255529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.527697 (E_RNA) where: Base-Base interactions energy: -392.583 where: short stacking energy: -155.947 Base-Backbone interact. energy: -0.004 local terms energy: -164.939783 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -558.092311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.092311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.283679 (E_RNA) where: Base-Base interactions energy: -396.464 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.001 local terms energy: -161.818861 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -549.422175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.422175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.903305 (E_RNA) where: Base-Base interactions energy: -385.735 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.004 local terms energy: -164.165064 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -48.884 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: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -532.496493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.496493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.416402 (E_RNA) where: Base-Base interactions energy: -380.316 where: short stacking energy: -150.997 Base-Backbone interact. energy: -0.044 local terms energy: -155.037315 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -517.403587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.403587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.089094 (E_RNA) where: Base-Base interactions energy: -375.647 where: short stacking energy: -144.667 Base-Backbone interact. energy: -0.107 local terms energy: -142.334769 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -521.348208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.348208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.818780 (E_RNA) where: Base-Base interactions energy: -376.068 where: short stacking energy: -149.927 Base-Backbone interact. energy: -0.002 local terms energy: -145.748682 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -463.280165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.280165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.435821 (E_RNA) where: Base-Base interactions energy: -335.035 where: short stacking energy: -127.678 Base-Backbone interact. energy: -0.475 local terms energy: -131.623484 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -452.742612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.742612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.471594 (E_RNA) where: Base-Base interactions energy: -330.474 where: short stacking energy: -111.684 Base-Backbone interact. energy: -1.070 local terms energy: -121.927140 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -448.389727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.389727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.813354 (E_RNA) where: Base-Base interactions energy: -327.862 where: short stacking energy: -116.378 Base-Backbone interact. energy: 5.500 local terms energy: -127.450855 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -35.538 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: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -472.483950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.483950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.663184 (E_RNA) where: Base-Base interactions energy: -350.150 where: short stacking energy: -134.807 Base-Backbone interact. energy: -0.080 local terms energy: -123.243244 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -558.474512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.474512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.095006 (E_RNA) where: Base-Base interactions energy: -397.302 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.003 local terms energy: -161.790469 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -557.407655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.407655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.550623 (E_RNA) where: Base-Base interactions energy: -401.173 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.518 local terms energy: -155.859483 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -49.057 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: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -544.360923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.360923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.761610 (E_RNA) where: Base-Base interactions energy: -381.578 where: short stacking energy: -148.677 Base-Backbone interact. energy: -0.015 local terms energy: -163.168887 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -50.642 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: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -528.427555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.427555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.714617 (E_RNA) where: Base-Base interactions energy: -380.502 where: short stacking energy: -147.219 Base-Backbone interact. energy: -0.003 local terms energy: -148.209190 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -47.488 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: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -505.280952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.280952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.559152 (E_RNA) where: Base-Base interactions energy: -370.587 where: short stacking energy: -145.417 Base-Backbone interact. energy: 1.080 local terms energy: -138.619355 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.567 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -511.844439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.844439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.085540 (E_RNA) where: Base-Base interactions energy: -376.146 where: short stacking energy: -143.733 Base-Backbone interact. energy: -0.001 local terms energy: -135.938521 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -45.444 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: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -476.177812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.177812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.952706 (E_RNA) where: Base-Base interactions energy: -343.651 where: short stacking energy: -125.805 Base-Backbone interact. energy: 1.851 local terms energy: -135.153130 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -472.886633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.886633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.145543 (E_RNA) where: Base-Base interactions energy: -337.666 where: short stacking energy: -132.955 Base-Backbone interact. energy: 0.092 local terms energy: -136.571186 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -439.132076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.132076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.854595 (E_RNA) where: Base-Base interactions energy: -323.547 where: short stacking energy: -121.294 Base-Backbone interact. energy: 0.853 local terms energy: -121.160709 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -36.109 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: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -462.648433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.648433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.060985 (E_RNA) where: Base-Base interactions energy: -341.014 where: short stacking energy: -123.468 Base-Backbone interact. energy: -0.828 local terms energy: -121.219725 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -43.952 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: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -557.747143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.747143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.861831 (E_RNA) where: Base-Base interactions energy: -390.338 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.129 local terms energy: -167.394900 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -48.793 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: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -546.593309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.593309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.824664 (E_RNA) where: Base-Base interactions energy: -395.061 where: short stacking energy: -154.342 Base-Backbone interact. energy: -0.003 local terms energy: -151.760763 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -47.338 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: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -544.109705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.109705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.418942 (E_RNA) where: Base-Base interactions energy: -389.237 where: short stacking energy: -156.539 Base-Backbone interact. energy: -0.149 local terms energy: -155.033337 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -532.897410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.897410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.420813 (E_RNA) where: Base-Base interactions energy: -376.488 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.028 local terms energy: -156.904693 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -529.400472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.400472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.898442 (E_RNA) where: Base-Base interactions energy: -385.894 where: short stacking energy: -156.670 Base-Backbone interact. energy: -0.073 local terms energy: -143.931226 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -44.906 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: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -493.625259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.625259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.404929 (E_RNA) where: Base-Base interactions energy: -352.429 where: short stacking energy: -137.050 Base-Backbone interact. energy: -0.208 local terms energy: -141.767478 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -42.599 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: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -464.649910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.649910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.119902 (E_RNA) where: Base-Base interactions energy: -332.281 where: short stacking energy: -121.109 Base-Backbone interact. energy: 1.199 local terms energy: -135.038007 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -472.567524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.567524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.932329 (E_RNA) where: Base-Base interactions energy: -350.903 where: short stacking energy: -132.984 Base-Backbone interact. energy: -0.432 local terms energy: -122.832578 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -474.504825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.504825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.209497 (E_RNA) where: Base-Base interactions energy: -345.037 where: short stacking energy: -133.339 Base-Backbone interact. energy: -0.221 local terms energy: -129.951180 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -432.493311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.493311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.366640 (E_RNA) where: Base-Base interactions energy: -335.292 where: short stacking energy: -132.165 Base-Backbone interact. energy: 0.402 local terms energy: -98.475779 where: bonds (distance) C4'-P energy: -5.417 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -560.014100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.014100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.219206 (E_RNA) where: Base-Base interactions energy: -395.111 where: short stacking energy: -158.728 Base-Backbone interact. energy: -0.288 local terms energy: -164.820654 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -563.919516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.919516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.948614 (E_RNA) where: Base-Base interactions energy: -400.910 where: short stacking energy: -162.042 Base-Backbone interact. energy: -0.002 local terms energy: -163.036682 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -538.238900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.238900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.475024 (E_RNA) where: Base-Base interactions energy: -374.849 where: short stacking energy: -150.831 Base-Backbone interact. energy: -0.251 local terms energy: -163.374933 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -47.817 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: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -532.190972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.190972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.250821 (E_RNA) where: Base-Base interactions energy: -374.248 where: short stacking energy: -137.876 Base-Backbone interact. energy: -0.030 local terms energy: -158.099531 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -515.073926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.073926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.319829 (E_RNA) where: Base-Base interactions energy: -380.299 where: short stacking energy: -142.849 Base-Backbone interact. energy: -0.061 local terms energy: -134.959767 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -44.831 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: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -471.244579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.244579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.798137 (E_RNA) where: Base-Base interactions energy: -347.529 where: short stacking energy: -125.827 Base-Backbone interact. energy: -0.415 local terms energy: -123.854086 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -495.804924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.804924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.132578 (E_RNA) where: Base-Base interactions energy: -361.910 where: short stacking energy: -139.331 Base-Backbone interact. energy: -0.331 local terms energy: -134.468531 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -471.202765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.202765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.782690 (E_RNA) where: Base-Base interactions energy: -343.104 where: short stacking energy: -128.709 Base-Backbone interact. energy: -0.535 local terms energy: -128.143741 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -41.091 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: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -447.682210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.682210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.658248 (E_RNA) where: Base-Base interactions energy: -322.508 where: short stacking energy: -114.669 Base-Backbone interact. energy: -1.373 local terms energy: -127.468827 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -425.216801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.216801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.709150 (E_RNA) where: Base-Base interactions energy: -315.861 where: short stacking energy: -111.439 Base-Backbone interact. energy: -0.382 local terms energy: -112.466042 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 3.492 (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: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -552.121478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.121478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.179201 (E_RNA) where: Base-Base interactions energy: -392.757 where: short stacking energy: -156.121 Base-Backbone interact. energy: -0.001 local terms energy: -159.420636 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -47.057 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: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -548.264843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.264843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.284718 (E_RNA) where: Base-Base interactions energy: -394.027 where: short stacking energy: -157.922 Base-Backbone interact. energy: -0.290 local terms energy: -153.968246 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -47.515 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: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -534.944985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.944985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.260178 (E_RNA) where: Base-Base interactions energy: -386.022 where: short stacking energy: -151.141 Base-Backbone interact. energy: -0.003 local terms energy: -150.748013 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -532.209744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.209744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.319942 (E_RNA) where: Base-Base interactions energy: -373.846 where: short stacking energy: -145.713 Base-Backbone interact. energy: -0.014 local terms energy: -158.460318 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -480.559707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.559707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.691859 (E_RNA) where: Base-Base interactions energy: -349.886 where: short stacking energy: -138.711 Base-Backbone interact. energy: 4.328 local terms energy: -136.133591 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -523.054081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.054081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.484276 (E_RNA) where: Base-Base interactions energy: -377.105 where: short stacking energy: -153.367 Base-Backbone interact. energy: -0.120 local terms energy: -146.521160 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -491.150671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.150671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.591589 (E_RNA) where: Base-Base interactions energy: -360.556 where: short stacking energy: -137.930 Base-Backbone interact. energy: -0.005 local terms energy: -131.030532 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -470.970039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.970039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.354669 (E_RNA) where: Base-Base interactions energy: -355.323 where: short stacking energy: -132.482 Base-Backbone interact. energy: 0.581 local terms energy: -118.824523 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -467.898491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.898491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.701091 (E_RNA) where: Base-Base interactions energy: -329.831 where: short stacking energy: -122.789 Base-Backbone interact. energy: 0.951 local terms energy: -142.822040 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -439.286304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.286304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.405317 (E_RNA) where: Base-Base interactions energy: -311.714 where: short stacking energy: -107.582 Base-Backbone interact. energy: 1.351 local terms energy: -131.042378 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -31.945 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -558.607162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.607162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.038892 (E_RNA) where: Base-Base interactions energy: -396.877 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.003 local terms energy: -162.158571 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -49.585 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: 97 Temperature: 0.950000 Total energy: -547.719657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.719657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.953828 (E_RNA) where: Base-Base interactions energy: -394.632 where: short stacking energy: -153.918 Base-Backbone interact. energy: -0.000 local terms energy: -153.321703 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -48.855 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: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -533.380165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.380165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.735391 (E_RNA) where: Base-Base interactions energy: -384.266 where: short stacking energy: -150.129 Base-Backbone interact. energy: -0.033 local terms energy: -151.167624 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -532.263899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.263899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.468058 (E_RNA) where: Base-Base interactions energy: -384.038 where: short stacking energy: -153.914 Base-Backbone interact. energy: -0.007 local terms energy: -148.423166 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -48.246 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: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -485.163677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.163677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.554170 (E_RNA) where: Base-Base interactions energy: -354.329 where: short stacking energy: -125.627 Base-Backbone interact. energy: 0.351 local terms energy: -131.576844 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -484.315316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.315316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.974423 (E_RNA) where: Base-Base interactions energy: -358.565 where: short stacking energy: -143.029 Base-Backbone interact. energy: -0.112 local terms energy: -126.297577 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -508.760412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.760412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.303695 (E_RNA) where: Base-Base interactions energy: -361.945 where: short stacking energy: -146.596 Base-Backbone interact. energy: -0.329 local terms energy: -148.065586 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -478.527263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.527263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.986518 (E_RNA) where: Base-Base interactions energy: -353.745 where: short stacking energy: -131.810 Base-Backbone interact. energy: 0.537 local terms energy: -125.777750 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -42.078 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: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -446.209135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.209135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.746232 (E_RNA) where: Base-Base interactions energy: -331.199 where: short stacking energy: -120.759 Base-Backbone interact. energy: 1.246 local terms energy: -116.793876 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -443.100056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.100056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.544618 (E_RNA) where: Base-Base interactions energy: -323.796 where: short stacking energy: -121.616 Base-Backbone interact. energy: -0.222 local terms energy: -121.526608 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -560.014541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.014541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.127997 (E_RNA) where: Base-Base interactions energy: -397.215 where: short stacking energy: -159.884 Base-Backbone interact. energy: -0.001 local terms energy: -162.912570 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -550.169552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.169552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.460621 (E_RNA) where: Base-Base interactions energy: -385.821 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.128 local terms energy: -164.511708 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -48.863 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: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -539.612433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.612433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.279524 (E_RNA) where: Base-Base interactions energy: -385.438 where: short stacking energy: -152.504 Base-Backbone interact. energy: -0.029 local terms energy: -154.812033 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -45.324 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -527.653550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.653550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.913272 (E_RNA) where: Base-Base interactions energy: -377.727 where: short stacking energy: -145.357 Base-Backbone interact. energy: -0.006 local terms energy: -150.180292 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -516.066152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.066152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.312234 (E_RNA) where: Base-Base interactions energy: -371.435 where: short stacking energy: -140.996 Base-Backbone interact. energy: -0.003 local terms energy: -144.874348 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -46.592 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: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -482.536061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.536061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.258004 (E_RNA) where: Base-Base interactions energy: -362.122 where: short stacking energy: -140.658 Base-Backbone interact. energy: -0.033 local terms energy: -121.102823 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -37.546 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: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -516.189965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.189965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.811774 (E_RNA) where: Base-Base interactions energy: -366.341 where: short stacking energy: -138.200 Base-Backbone interact. energy: -0.635 local terms energy: -149.836277 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -462.774614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.774614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.380844 (E_RNA) where: Base-Base interactions energy: -340.577 where: short stacking energy: -126.899 Base-Backbone interact. energy: 1.843 local terms energy: -126.967499 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -32.491 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -449.764133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.764133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.194010 (E_RNA) where: Base-Base interactions energy: -340.555 where: short stacking energy: -123.106 Base-Backbone interact. energy: -0.689 local terms energy: -110.233415 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -423.059389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.059389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.588217 (E_RNA) where: Base-Base interactions energy: -315.477 where: short stacking energy: -114.373 Base-Backbone interact. energy: -0.512 local terms energy: -112.599402 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -558.772081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.772081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.960612 (E_RNA) where: Base-Base interactions energy: -391.375 where: short stacking energy: -157.796 Base-Backbone interact. energy: -0.240 local terms energy: -167.346478 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -539.455177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.455177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.808148 (E_RNA) where: Base-Base interactions energy: -388.270 where: short stacking energy: -152.084 Base-Backbone interact. energy: -0.036 local terms energy: -151.501464 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -48.195 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: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -542.299861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.299861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.472395 (E_RNA) where: Base-Base interactions energy: -386.605 where: short stacking energy: -154.716 Base-Backbone interact. energy: -0.002 local terms energy: -158.109267 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.243 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -543.100064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.100064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.408233 (E_RNA) where: Base-Base interactions energy: -381.632 where: short stacking energy: -154.857 Base-Backbone interact. energy: -1.018 local terms energy: -160.758193 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -48.395 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: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -525.338556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.338556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.695079 (E_RNA) where: Base-Base interactions energy: -381.452 where: short stacking energy: -149.598 Base-Backbone interact. energy: 0.117 local terms energy: -144.776867 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 0.357 (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: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -525.748296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.748296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.247187 (E_RNA) where: Base-Base interactions energy: -372.074 where: short stacking energy: -149.979 Base-Backbone interact. energy: -0.002 local terms energy: -154.171726 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -49.254 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: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -499.981452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.981452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.323195 (E_RNA) where: Base-Base interactions energy: -358.469 where: short stacking energy: -134.611 Base-Backbone interact. energy: -0.346 local terms energy: -141.507885 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -44.145 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: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -468.370876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.370876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.278198 (E_RNA) where: Base-Base interactions energy: -342.427 where: short stacking energy: -128.421 Base-Backbone interact. energy: -0.596 local terms energy: -126.255876 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -37.680 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: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -463.260976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.260976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.305920 (E_RNA) where: Base-Base interactions energy: -330.669 where: short stacking energy: -122.635 Base-Backbone interact. energy: -0.464 local terms energy: -133.172874 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -427.762474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.762474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.869180 (E_RNA) where: Base-Base interactions energy: -307.031 where: short stacking energy: -110.383 Base-Backbone interact. energy: -0.870 local terms energy: -121.968760 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 2.107 (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: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -553.945950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.945950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.014036 (E_RNA) where: Base-Base interactions energy: -399.853 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.011 local terms energy: -154.149869 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -50.627 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: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -555.243196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.243196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.589836 (E_RNA) where: Base-Base interactions energy: -391.805 where: short stacking energy: -153.219 Base-Backbone interact. energy: -0.003 local terms energy: -163.782140 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -50.068 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: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -532.802767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.802767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.912894 (E_RNA) where: Base-Base interactions energy: -382.868 where: short stacking energy: -148.513 Base-Backbone interact. energy: -0.012 local terms energy: -150.032403 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -45.229 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: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -543.410584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.410584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.607424 (E_RNA) where: Base-Base interactions energy: -379.991 where: short stacking energy: -150.343 Base-Backbone interact. energy: -0.052 local terms energy: -163.564614 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -49.877 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: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -528.327742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.327742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.858551 (E_RNA) where: Base-Base interactions energy: -373.357 where: short stacking energy: -152.567 Base-Backbone interact. energy: -0.190 local terms energy: -155.906174 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -517.301884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.301884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.820200 (E_RNA) where: Base-Base interactions energy: -362.842 where: short stacking energy: -141.320 Base-Backbone interact. energy: -0.014 local terms energy: -154.963566 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -499.141273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.141273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.214910 (E_RNA) where: Base-Base interactions energy: -366.814 where: short stacking energy: -135.311 Base-Backbone interact. energy: -0.805 local terms energy: -131.595491 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -41.720 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: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -486.624791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.624791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.963587 (E_RNA) where: Base-Base interactions energy: -352.588 where: short stacking energy: -138.444 Base-Backbone interact. energy: -0.259 local terms energy: -134.116867 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -43.359 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: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -445.262501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.262501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.130130 (E_RNA) where: Base-Base interactions energy: -310.578 where: short stacking energy: -116.387 Base-Backbone interact. energy: -1.295 local terms energy: -137.256642 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -442.870438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.870438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.608370 (E_RNA) where: Base-Base interactions energy: -304.094 where: short stacking energy: -110.187 Base-Backbone interact. energy: 0.989 local terms energy: -142.504026 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -37.025 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: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -545.435616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.435616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.670185 (E_RNA) where: Base-Base interactions energy: -392.436 where: short stacking energy: -157.687 Base-Backbone interact. energy: -0.009 local terms energy: -153.224904 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -49.600 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: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -535.582082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.582082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.842536 (E_RNA) where: Base-Base interactions energy: -382.413 where: short stacking energy: -151.229 Base-Backbone interact. energy: -0.013 local terms energy: -153.416688 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -536.811837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.811837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.316320 (E_RNA) where: Base-Base interactions energy: -381.915 where: short stacking energy: -154.090 Base-Backbone interact. energy: -0.003 local terms energy: -155.398432 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -50.242 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: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -527.184368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.184368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.546131 (E_RNA) where: Base-Base interactions energy: -369.806 where: short stacking energy: -139.911 Base-Backbone interact. energy: -0.011 local terms energy: -157.729248 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -43.858 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: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -535.628625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.628625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.789480 (E_RNA) where: Base-Base interactions energy: -376.689 where: short stacking energy: -149.745 Base-Backbone interact. energy: -0.006 local terms energy: -159.094524 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -526.142701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.142701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.419193 (E_RNA) where: Base-Base interactions energy: -375.521 where: short stacking energy: -145.651 Base-Backbone interact. energy: -0.051 local terms energy: -150.847137 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -488.092066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.092066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.449987 (E_RNA) where: Base-Base interactions energy: -352.520 where: short stacking energy: -133.227 Base-Backbone interact. energy: -0.500 local terms energy: -135.429033 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -484.700247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.700247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.811724 (E_RNA) where: Base-Base interactions energy: -339.229 where: short stacking energy: -131.404 Base-Backbone interact. energy: -1.293 local terms energy: -145.289541 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -463.632992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.632992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.656109 (E_RNA) where: Base-Base interactions energy: -329.741 where: short stacking energy: -135.379 Base-Backbone interact. energy: 0.455 local terms energy: -137.370529 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -446.375747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.375747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.249626 (E_RNA) where: Base-Base interactions energy: -328.174 where: short stacking energy: -122.848 Base-Backbone interact. energy: -0.954 local terms energy: -118.619292 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -556.899627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.899627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.082810 (E_RNA) where: Base-Base interactions energy: -388.552 where: short stacking energy: -155.383 Base-Backbone interact. energy: -0.005 local terms energy: -168.525846 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -528.844860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.844860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.136334 (E_RNA) where: Base-Base interactions energy: -378.747 where: short stacking energy: -145.575 Base-Backbone interact. energy: -0.200 local terms energy: -150.188782 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -44.765 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: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -540.834132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.834132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.114925 (E_RNA) where: Base-Base interactions energy: -387.069 where: short stacking energy: -149.786 Base-Backbone interact. energy: -0.002 local terms energy: -154.044036 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -50.695 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: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -535.095611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.095611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.585644 (E_RNA) where: Base-Base interactions energy: -379.649 where: short stacking energy: -146.920 Base-Backbone interact. energy: 0.888 local terms energy: -156.824633 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -537.438160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.438160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.549967 (E_RNA) where: Base-Base interactions energy: -379.761 where: short stacking energy: -153.438 Base-Backbone interact. energy: 0.316 local terms energy: -158.105505 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -49.082 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: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -515.543758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.543758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.080584 (E_RNA) where: Base-Base interactions energy: -371.986 where: short stacking energy: -145.619 Base-Backbone interact. energy: -0.014 local terms energy: -144.081028 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -460.782104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.782104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.590103 (E_RNA) where: Base-Base interactions energy: -337.216 where: short stacking energy: -129.878 Base-Backbone interact. energy: 3.395 local terms energy: -127.769230 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -482.246247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.246247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.658978 (E_RNA) where: Base-Base interactions energy: -353.834 where: short stacking energy: -136.642 Base-Backbone interact. energy: 0.055 local terms energy: -128.880302 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -473.932204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.932204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.525041 (E_RNA) where: Base-Base interactions energy: -339.990 where: short stacking energy: -128.714 Base-Backbone interact. energy: -0.451 local terms energy: -134.083779 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -41.303 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: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -424.149430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.149430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.167885 (E_RNA) where: Base-Base interactions energy: -314.432 where: short stacking energy: -121.552 Base-Backbone interact. energy: -0.851 local terms energy: -110.885391 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -36.207 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: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -557.303391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.303391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.893335 (E_RNA) where: Base-Base interactions energy: -399.198 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.054 local terms energy: -158.641361 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -549.418889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.418889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.063299 (E_RNA) where: Base-Base interactions energy: -391.693 where: short stacking energy: -157.692 Base-Backbone interact. energy: -0.001 local terms energy: -160.500487 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -525.133749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.133749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.385394 (E_RNA) where: Base-Base interactions energy: -377.077 where: short stacking energy: -143.171 Base-Backbone interact. energy: -0.004 local terms energy: -149.025346 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -546.801371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.801371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.149701 (E_RNA) where: Base-Base interactions energy: -386.793 where: short stacking energy: -150.293 Base-Backbone interact. energy: -0.108 local terms energy: -160.248028 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -517.823365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.823365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.333525 (E_RNA) where: Base-Base interactions energy: -366.821 where: short stacking energy: -146.572 Base-Backbone interact. energy: -0.005 local terms energy: -152.508490 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -524.063965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.063965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.727154 (E_RNA) where: Base-Base interactions energy: -376.697 where: short stacking energy: -150.927 Base-Backbone interact. energy: 1.157 local terms energy: -149.186785 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -48.087 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: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -476.209131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.209131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.024144 (E_RNA) where: Base-Base interactions energy: -351.520 where: short stacking energy: -130.624 Base-Backbone interact. energy: -0.320 local terms energy: -126.184702 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -478.368995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.368995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.646640 (E_RNA) where: Base-Base interactions energy: -344.257 where: short stacking energy: -126.998 Base-Backbone interact. energy: -0.290 local terms energy: -134.099470 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -476.998930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.998930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.712233 (E_RNA) where: Base-Base interactions energy: -351.617 where: short stacking energy: -128.930 Base-Backbone interact. energy: -0.548 local terms energy: -125.547945 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -423.230502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.230502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.541693 (E_RNA) where: Base-Base interactions energy: -304.534 where: short stacking energy: -110.584 Base-Backbone interact. energy: -0.656 local terms energy: -120.351785 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -561.971824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.971824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.057466 (E_RNA) where: Base-Base interactions energy: -399.908 where: short stacking energy: -155.369 Base-Backbone interact. energy: -0.006 local terms energy: -162.257538 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -550.081608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.081608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.297067 (E_RNA) where: Base-Base interactions energy: -392.312 where: short stacking energy: -160.164 Base-Backbone interact. energy: -0.001 local terms energy: -158.800459 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -548.976377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.976377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.135157 (E_RNA) where: Base-Base interactions energy: -384.065 where: short stacking energy: -148.379 Base-Backbone interact. energy: -0.012 local terms energy: -165.058762 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -46.302 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: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -533.327764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.327764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.887401 (E_RNA) where: Base-Base interactions energy: -376.610 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.438 local terms energy: -156.839043 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -47.516 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: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -529.093116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.093116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.890832 (E_RNA) where: Base-Base interactions energy: -381.769 where: short stacking energy: -148.158 Base-Backbone interact. energy: -0.007 local terms energy: -150.708738 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.594 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -518.262006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.262006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.984521 (E_RNA) where: Base-Base interactions energy: -360.319 where: short stacking energy: -144.407 Base-Backbone interact. energy: -0.030 local terms energy: -158.635594 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -47.387 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: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -497.367368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.367368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.700136 (E_RNA) where: Base-Base interactions energy: -354.189 where: short stacking energy: -135.293 Base-Backbone interact. energy: -0.043 local terms energy: -143.467861 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -39.682 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: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -474.857168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.857168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.792432 (E_RNA) where: Base-Base interactions energy: -350.512 where: short stacking energy: -134.824 Base-Backbone interact. energy: 1.640 local terms energy: -128.920192 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -432.196931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.196931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.792890 (E_RNA) where: Base-Base interactions energy: -309.033 where: short stacking energy: -111.296 Base-Backbone interact. energy: 1.488 local terms energy: -125.247882 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -465.176523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.176523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.879219 (E_RNA) where: Base-Base interactions energy: -336.014 where: short stacking energy: -119.797 Base-Backbone interact. energy: 0.538 local terms energy: -133.838603 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.435 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -558.288540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.288540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.552999 (E_RNA) where: Base-Base interactions energy: -397.281 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.002 local terms energy: -163.026697 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -549.047900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.047900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.188886 (E_RNA) where: Base-Base interactions energy: -386.772 where: short stacking energy: -147.550 Base-Backbone interact. energy: -0.031 local terms energy: -162.385490 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -45.636 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: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -549.454510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.454510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.614010 (E_RNA) where: Base-Base interactions energy: -399.004 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.001 local terms energy: -150.608880 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -541.572565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.572565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.071985 (E_RNA) where: Base-Base interactions energy: -377.476 where: short stacking energy: -149.366 Base-Backbone interact. energy: -0.290 local terms energy: -164.306042 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -530.315956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.315956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.854973 (E_RNA) where: Base-Base interactions energy: -378.997 where: short stacking energy: -152.472 Base-Backbone interact. energy: -0.047 local terms energy: -151.811175 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -518.184602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.184602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.689076 (E_RNA) where: Base-Base interactions energy: -368.423 where: short stacking energy: -146.734 Base-Backbone interact. energy: -0.006 local terms energy: -150.260450 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -498.117332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.117332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.409461 (E_RNA) where: Base-Base interactions energy: -363.157 where: short stacking energy: -136.681 Base-Backbone interact. energy: -0.004 local terms energy: -135.248556 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -42.364 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: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -455.270557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.270557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.027520 (E_RNA) where: Base-Base interactions energy: -336.685 where: short stacking energy: -119.246 Base-Backbone interact. energy: 2.636 local terms energy: -121.978311 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -444.968852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.968852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.953340 (E_RNA) where: Base-Base interactions energy: -313.902 where: short stacking energy: -117.056 Base-Backbone interact. energy: 0.979 local terms energy: -133.030584 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -464.114760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.114760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.851291 (E_RNA) where: Base-Base interactions energy: -345.838 where: short stacking energy: -133.310 Base-Backbone interact. energy: -0.554 local terms energy: -119.649164 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -564.580497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.580497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.851783 (E_RNA) where: Base-Base interactions energy: -397.961 where: short stacking energy: -155.828 Base-Backbone interact. energy: -0.018 local terms energy: -167.634111 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -547.963448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.963448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.217790 (E_RNA) where: Base-Base interactions energy: -380.816 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.002 local terms energy: -167.399787 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -49.764 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: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -554.111981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.111981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.469612 (E_RNA) where: Base-Base interactions energy: -389.057 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.007 local terms energy: -165.404934 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -534.575565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.575565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.923276 (E_RNA) where: Base-Base interactions energy: -373.327 where: short stacking energy: -148.754 Base-Backbone interact. energy: -0.004 local terms energy: -161.592978 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -530.623866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.623866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.923081 (E_RNA) where: Base-Base interactions energy: -377.295 where: short stacking energy: -147.065 Base-Backbone interact. energy: -0.011 local terms energy: -153.617380 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -520.461295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.461295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.630114 (E_RNA) where: Base-Base interactions energy: -370.847 where: short stacking energy: -141.697 Base-Backbone interact. energy: -0.025 local terms energy: -149.757842 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -48.348 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: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -513.684371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.684371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.962423 (E_RNA) where: Base-Base interactions energy: -369.021 where: short stacking energy: -136.770 Base-Backbone interact. energy: -0.002 local terms energy: -144.939712 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -44.700 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: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -472.956386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.956386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.234011 (E_RNA) where: Base-Base interactions energy: -343.939 where: short stacking energy: -132.181 Base-Backbone interact. energy: 0.529 local terms energy: -129.824517 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -40.456 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: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -446.878392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.878392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.946055 (E_RNA) where: Base-Base interactions energy: -319.280 where: short stacking energy: -120.721 Base-Backbone interact. energy: -0.601 local terms energy: -131.065083 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 4.068 (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: 106 Temperature: 1.350000 Total energy: -430.958355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.958355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.221932 (E_RNA) where: Base-Base interactions energy: -315.202 where: short stacking energy: -110.123 Base-Backbone interact. energy: -0.370 local terms energy: -115.928786 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -563.349884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.349884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.847708 (E_RNA) where: Base-Base interactions energy: -390.778 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.139 local terms energy: -172.930612 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -49.960 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: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -557.348165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.348165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.529664 (E_RNA) where: Base-Base interactions energy: -395.227 where: short stacking energy: -158.957 Base-Backbone interact. energy: -0.003 local terms energy: -162.299006 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -549.301398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.301398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.606402 (E_RNA) where: Base-Base interactions energy: -393.038 where: short stacking energy: -154.146 Base-Backbone interact. energy: 0.276 local terms energy: -157.050927 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -528.064702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.064702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.466384 (E_RNA) where: Base-Base interactions energy: -376.726 where: short stacking energy: -145.702 Base-Backbone interact. energy: -0.191 local terms energy: -151.549428 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -525.450442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.450442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.988124 (E_RNA) where: Base-Base interactions energy: -375.495 where: short stacking energy: -143.129 Base-Backbone interact. energy: -0.018 local terms energy: -150.474827 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -524.347442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.347442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.044272 (E_RNA) where: Base-Base interactions energy: -369.128 where: short stacking energy: -147.988 Base-Backbone interact. energy: -0.001 local terms energy: -155.914652 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -514.301664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.301664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.483898 (E_RNA) where: Base-Base interactions energy: -366.946 where: short stacking energy: -147.730 Base-Backbone interact. energy: -0.139 local terms energy: -147.758830 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 0.182 (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: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -462.212716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.212716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.496376 (E_RNA) where: Base-Base interactions energy: -336.643 where: short stacking energy: -131.912 Base-Backbone interact. energy: -0.049 local terms energy: -126.804341 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -440.784293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.784293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.650866 (E_RNA) where: Base-Base interactions energy: -322.665 where: short stacking energy: -119.172 Base-Backbone interact. energy: -0.161 local terms energy: -118.825264 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -435.981604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.981604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.524832 (E_RNA) where: Base-Base interactions energy: -320.001 where: short stacking energy: -112.154 Base-Backbone interact. energy: 3.385 local terms energy: -120.993373 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -5.420 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -557.731284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.731284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.220885 (E_RNA) where: Base-Base interactions energy: -391.060 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.005 local terms energy: -167.156791 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -49.320 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: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -555.226992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.226992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.479463 (E_RNA) where: Base-Base interactions energy: -391.352 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.166 local terms energy: -163.961591 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -51.036 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: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -547.317712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.317712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.592765 (E_RNA) where: Base-Base interactions energy: -395.269 where: short stacking energy: -156.395 Base-Backbone interact. energy: -0.011 local terms energy: -152.312762 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -48.147 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: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -537.643325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.643325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.923093 (E_RNA) where: Base-Base interactions energy: -379.694 where: short stacking energy: -149.683 Base-Backbone interact. energy: -0.129 local terms energy: -158.099881 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -45.856 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: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -530.703715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.703715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.852826 (E_RNA) where: Base-Base interactions energy: -383.535 where: short stacking energy: -151.688 Base-Backbone interact. energy: -0.004 local terms energy: -147.480909 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.149 (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: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -515.335485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.335485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.762856 (E_RNA) where: Base-Base interactions energy: -365.614 where: short stacking energy: -142.923 Base-Backbone interact. energy: -0.175 local terms energy: -149.974372 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -520.554366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.554366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.727463 (E_RNA) where: Base-Base interactions energy: -386.971 where: short stacking energy: -150.812 Base-Backbone interact. energy: -0.027 local terms energy: -133.941529 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -456.080894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.080894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.893232 (E_RNA) where: Base-Base interactions energy: -324.124 where: short stacking energy: -115.880 Base-Backbone interact. energy: -0.282 local terms energy: -133.981654 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -441.150327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.150327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.706777 (E_RNA) where: Base-Base interactions energy: -309.720 where: short stacking energy: -111.251 Base-Backbone interact. energy: -0.141 local terms energy: -132.846247 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -422.372060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.372060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.201295 (E_RNA) where: Base-Base interactions energy: -301.676 where: short stacking energy: -107.731 Base-Backbone interact. energy: 2.801 local terms energy: -125.326451 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -555.233444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.233444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.819310 (E_RNA) where: Base-Base interactions energy: -387.486 where: short stacking energy: -151.883 Base-Backbone interact. energy: -0.002 local terms energy: -168.331436 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -564.245003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.245003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.461880 (E_RNA) where: Base-Base interactions energy: -400.168 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.000 local terms energy: -164.293593 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -51.992 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: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -545.842840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.842840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.186025 (E_RNA) where: Base-Base interactions energy: -384.841 where: short stacking energy: -149.188 Base-Backbone interact. energy: -0.003 local terms energy: -161.341911 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -47.505 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: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -533.702762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.702762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.863361 (E_RNA) where: Base-Base interactions energy: -384.700 where: short stacking energy: -152.021 Base-Backbone interact. energy: -0.003 local terms energy: -149.160340 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -44.719 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: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -528.471596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.471596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.134982 (E_RNA) where: Base-Base interactions energy: -378.227 where: short stacking energy: -144.593 Base-Backbone interact. energy: -0.005 local terms energy: -150.902786 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -47.332 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: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -522.851465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.851465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.895346 (E_RNA) where: Base-Base interactions energy: -372.625 where: short stacking energy: -144.879 Base-Backbone interact. energy: -0.016 local terms energy: -151.963428 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -519.792360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.792360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.825102 (E_RNA) where: Base-Base interactions energy: -373.635 where: short stacking energy: -138.754 Base-Backbone interact. energy: -0.157 local terms energy: -146.199797 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -492.286171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.286171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.809068 (E_RNA) where: Base-Base interactions energy: -352.400 where: short stacking energy: -136.753 Base-Backbone interact. energy: -0.004 local terms energy: -140.404945 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -461.497334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.497334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.071374 (E_RNA) where: Base-Base interactions energy: -333.276 where: short stacking energy: -119.326 Base-Backbone interact. energy: -0.429 local terms energy: -128.475786 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -419.799040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.799040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.192865 (E_RNA) where: Base-Base interactions energy: -305.324 where: short stacking energy: -113.557 Base-Backbone interact. energy: 2.871 local terms energy: -119.740308 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -561.588142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.588142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.735788 (E_RNA) where: Base-Base interactions energy: -403.516 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.239 local terms energy: -157.981274 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -49.606 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: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -553.504817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.504817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.760719 (E_RNA) where: Base-Base interactions energy: -392.867 where: short stacking energy: -160.610 Base-Backbone interact. energy: -0.011 local terms energy: -162.125092 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -539.503982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.503982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.529272 (E_RNA) where: Base-Base interactions energy: -391.444 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.089 local terms energy: -147.996255 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -47.476 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: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -539.222200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.222200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.374164 (E_RNA) where: Base-Base interactions energy: -390.285 where: short stacking energy: -150.003 Base-Backbone interact. energy: -0.000 local terms energy: -149.089094 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -46.770 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: 110 Temperature: 1.100000 Total energy: -521.969475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.969475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.594528 (E_RNA) where: Base-Base interactions energy: -366.971 where: short stacking energy: -139.391 Base-Backbone interact. energy: -0.169 local terms energy: -155.454888 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -46.464 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: 110 Temperature: 1.150000 Total energy: -513.483330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.483330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.672011 (E_RNA) where: Base-Base interactions energy: -374.955 where: short stacking energy: -147.951 Base-Backbone interact. energy: -0.047 local terms energy: -139.669881 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -504.942637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.942637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.585643 (E_RNA) where: Base-Base interactions energy: -370.075 where: short stacking energy: -143.966 Base-Backbone interact. energy: -0.360 local terms energy: -139.158095 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -481.608671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.608671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.033819 (E_RNA) where: Base-Base interactions energy: -356.972 where: short stacking energy: -130.575 Base-Backbone interact. energy: 0.104 local terms energy: -126.442340 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -454.830113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.830113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.252586 (E_RNA) where: Base-Base interactions energy: -332.393 where: short stacking energy: -131.159 Base-Backbone interact. energy: 2.283 local terms energy: -126.143134 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -429.690950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.690950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.691328 (E_RNA) where: Base-Base interactions energy: -304.740 where: short stacking energy: -116.337 Base-Backbone interact. energy: -0.065 local terms energy: -125.886779 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -554.998860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.998860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.158045 (E_RNA) where: Base-Base interactions energy: -400.692 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.249 local terms energy: -154.216857 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -554.293382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.293382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.656728 (E_RNA) where: Base-Base interactions energy: -390.299 where: short stacking energy: -158.270 Base-Backbone interact. energy: -0.003 local terms energy: -164.564868 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -538.404691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.404691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.900597 (E_RNA) where: Base-Base interactions energy: -391.053 where: short stacking energy: -157.831 Base-Backbone interact. energy: -0.003 local terms energy: -149.171258 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -520.329112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.329112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.715912 (E_RNA) where: Base-Base interactions energy: -377.797 where: short stacking energy: -151.301 Base-Backbone interact. energy: -0.182 local terms energy: -142.737113 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -530.963995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.963995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.552269 (E_RNA) where: Base-Base interactions energy: -380.414 where: short stacking energy: -148.684 Base-Backbone interact. energy: -0.009 local terms energy: -151.128970 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -46.087 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: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -522.835543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.835543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.420212 (E_RNA) where: Base-Base interactions energy: -374.887 where: short stacking energy: -149.756 Base-Backbone interact. energy: -0.127 local terms energy: -148.406217 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -46.118 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: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -515.137273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.137273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.663410 (E_RNA) where: Base-Base interactions energy: -372.348 where: short stacking energy: -136.255 Base-Backbone interact. energy: -0.002 local terms energy: -143.312974 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -43.343 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: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -457.128489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.128489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.697188 (E_RNA) where: Base-Base interactions energy: -326.810 where: short stacking energy: -118.229 Base-Backbone interact. energy: -0.178 local terms energy: -131.776590 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -489.491150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.491150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.213917 (E_RNA) where: Base-Base interactions energy: -351.198 where: short stacking energy: -134.860 Base-Backbone interact. energy: -0.108 local terms energy: -140.586654 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -367.256557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.256557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.896910 (E_RNA) where: Base-Base interactions energy: -272.078 where: short stacking energy: -102.289 Base-Backbone interact. energy: -1.778 local terms energy: -99.611894 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 4.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -552.986577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.986577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.062591 (E_RNA) where: Base-Base interactions energy: -388.471 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.101 local terms energy: -164.490907 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -549.223135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.223135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.563094 (E_RNA) where: Base-Base interactions energy: -390.410 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.241 local terms energy: -158.912069 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -538.016910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.016910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.375618 (E_RNA) where: Base-Base interactions energy: -379.032 where: short stacking energy: -150.223 Base-Backbone interact. energy: -0.008 local terms energy: -159.335088 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -531.924080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.924080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.458184 (E_RNA) where: Base-Base interactions energy: -385.499 where: short stacking energy: -154.061 Base-Backbone interact. energy: -0.167 local terms energy: -146.792591 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -47.202 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: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -537.208504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.208504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.588551 (E_RNA) where: Base-Base interactions energy: -380.607 where: short stacking energy: -151.141 Base-Backbone interact. energy: -0.009 local terms energy: -156.972899 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -50.096 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: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -516.777211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.777211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.975929 (E_RNA) where: Base-Base interactions energy: -373.439 where: short stacking energy: -148.894 Base-Backbone interact. energy: -0.002 local terms energy: -143.535041 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -49.427 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: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -527.665977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.665977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.339955 (E_RNA) where: Base-Base interactions energy: -373.222 where: short stacking energy: -151.728 Base-Backbone interact. energy: -0.158 local terms energy: -154.959834 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -49.227 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: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -466.123072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.123072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.447581 (E_RNA) where: Base-Base interactions energy: -340.959 where: short stacking energy: -131.241 Base-Backbone interact. energy: -0.247 local terms energy: -126.339838 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -466.874185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.874185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.583914 (E_RNA) where: Base-Base interactions energy: -336.315 where: short stacking energy: -125.218 Base-Backbone interact. energy: -0.290 local terms energy: -130.978741 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -38.675 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: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -368.172288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.172288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.600706 (E_RNA) where: Base-Base interactions energy: -252.150 where: short stacking energy: -89.200 Base-Backbone interact. energy: -0.788 local terms energy: -122.663231 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: 7.428 (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: 113 Temperature: 0.900000 Total energy: -561.259594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.259594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.593743 (E_RNA) where: Base-Base interactions energy: -392.493 where: short stacking energy: -157.265 Base-Backbone interact. energy: -0.001 local terms energy: -169.615817 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -546.308576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.308576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.489433 (E_RNA) where: Base-Base interactions energy: -390.243 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.019 local terms energy: -156.226868 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -545.134280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.134280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.771293 (E_RNA) where: Base-Base interactions energy: -391.789 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.036 local terms energy: -153.946066 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -49.109 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: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -535.144909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.144909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.478997 (E_RNA) where: Base-Base interactions energy: -385.585 where: short stacking energy: -154.587 Base-Backbone interact. energy: -0.004 local terms energy: -150.636730 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -524.145117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.145117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.336939 (E_RNA) where: Base-Base interactions energy: -382.376 where: short stacking energy: -149.278 Base-Backbone interact. energy: -0.086 local terms energy: -141.875067 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -525.474103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.474103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.811580 (E_RNA) where: Base-Base interactions energy: -376.976 where: short stacking energy: -141.783 Base-Backbone interact. energy: -0.078 local terms energy: -148.757958 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -46.715 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: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -509.848738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.848738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.195082 (E_RNA) where: Base-Base interactions energy: -367.368 where: short stacking energy: -138.781 Base-Backbone interact. energy: -0.003 local terms energy: -142.824035 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -48.274 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: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -488.317765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.317765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.459582 (E_RNA) where: Base-Base interactions energy: -358.605 where: short stacking energy: -131.176 Base-Backbone interact. energy: 1.208 local terms energy: -132.637643 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -455.766316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.766316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.445620 (E_RNA) where: Base-Base interactions energy: -341.117 where: short stacking energy: -125.800 Base-Backbone interact. energy: -0.231 local terms energy: -115.310045 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -377.276151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.276151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.087027 (E_RNA) where: Base-Base interactions energy: -283.495 where: short stacking energy: -112.473 Base-Backbone interact. energy: 1.730 local terms energy: -103.322165 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 7.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -558.618296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.618296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.776826 (E_RNA) where: Base-Base interactions energy: -392.148 where: short stacking energy: -155.554 Base-Backbone interact. energy: -0.038 local terms energy: -168.634008 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -545.655011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.655011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.175765 (E_RNA) where: Base-Base interactions energy: -384.359 where: short stacking energy: -153.773 Base-Backbone interact. energy: -0.008 local terms energy: -162.063537 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -541.705102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.705102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.442179 (E_RNA) where: Base-Base interactions energy: -392.713 where: short stacking energy: -157.071 Base-Backbone interact. energy: -0.000 local terms energy: -149.729102 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -50.133 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: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -535.958553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.958553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.382022 (E_RNA) where: Base-Base interactions energy: -381.879 where: short stacking energy: -153.822 Base-Backbone interact. energy: -0.003 local terms energy: -154.685976 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -522.086843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.086843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.321554 (E_RNA) where: Base-Base interactions energy: -374.204 where: short stacking energy: -141.746 Base-Backbone interact. energy: -0.009 local terms energy: -148.107770 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -47.902 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: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -539.936096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.936096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.629981 (E_RNA) where: Base-Base interactions energy: -385.903 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.003 local terms energy: -154.724699 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -51.372 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: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -511.381523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.381523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.769808 (E_RNA) where: Base-Base interactions energy: -368.729 where: short stacking energy: -139.673 Base-Backbone interact. energy: -0.005 local terms energy: -143.829977 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -473.149833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.149833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.477020 (E_RNA) where: Base-Base interactions energy: -342.174 where: short stacking energy: -128.938 Base-Backbone interact. energy: 0.535 local terms energy: -131.837889 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -37.420 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: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -458.351649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.351649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.761519 (E_RNA) where: Base-Base interactions energy: -337.580 where: short stacking energy: -131.657 Base-Backbone interact. energy: -0.276 local terms energy: -120.906199 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -39.704 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: 114 Temperature: 1.350000 Total energy: -384.562499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.562499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.946040 (E_RNA) where: Base-Base interactions energy: -280.541 where: short stacking energy: -117.573 Base-Backbone interact. energy: -0.381 local terms energy: -110.023895 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 6.384 (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: 115 Temperature: 0.900000 Total energy: -554.796907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.796907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.869305 (E_RNA) where: Base-Base interactions energy: -393.292 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.117 local terms energy: -161.460684 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -48.177 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: 115 Temperature: 0.950000 Total energy: -550.787131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.787131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.406497 (E_RNA) where: Base-Base interactions energy: -395.803 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.358 local terms energy: -155.245417 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -532.484256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.484256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.837370 (E_RNA) where: Base-Base interactions energy: -378.675 where: short stacking energy: -152.013 Base-Backbone interact. energy: -0.657 local terms energy: -153.506056 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -49.713 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: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -529.713425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.713425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.033414 (E_RNA) where: Base-Base interactions energy: -386.251 where: short stacking energy: -150.305 Base-Backbone interact. energy: -0.124 local terms energy: -143.657980 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -45.196 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: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -526.115709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.115709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.254579 (E_RNA) where: Base-Base interactions energy: -382.500 where: short stacking energy: -138.165 Base-Backbone interact. energy: -0.067 local terms energy: -143.688163 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -43.877 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: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -519.334130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.334130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.606001 (E_RNA) where: Base-Base interactions energy: -378.830 where: short stacking energy: -143.377 Base-Backbone interact. energy: -0.005 local terms energy: -141.309627 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -490.856650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.856650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.608382 (E_RNA) where: Base-Base interactions energy: -358.357 where: short stacking energy: -139.833 Base-Backbone interact. energy: -0.069 local terms energy: -133.181873 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -43.269 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: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -474.347250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.347250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.916409 (E_RNA) where: Base-Base interactions energy: -344.043 where: short stacking energy: -127.183 Base-Backbone interact. energy: -0.021 local terms energy: -130.852438 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -41.945 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: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -457.419309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.419309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.958292 (E_RNA) where: Base-Base interactions energy: -338.357 where: short stacking energy: -119.452 Base-Backbone interact. energy: 2.277 local terms energy: -121.877710 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -383.276180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.276180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.161151 (E_RNA) where: Base-Base interactions energy: -262.290 where: short stacking energy: -95.916 Base-Backbone interact. energy: -0.015 local terms energy: -129.855446 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 8.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -553.599292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.599292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.888782 (E_RNA) where: Base-Base interactions energy: -391.431 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.003 local terms energy: -163.816631 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -560.471911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.471911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.123889 (E_RNA) where: Base-Base interactions energy: -393.148 where: short stacking energy: -157.524 Base-Backbone interact. energy: -0.280 local terms energy: -167.695991 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -533.105634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.105634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.485783 (E_RNA) where: Base-Base interactions energy: -377.446 where: short stacking energy: -153.511 Base-Backbone interact. energy: -0.239 local terms energy: -155.801414 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -49.483 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: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -522.584280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.584280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.825198 (E_RNA) where: Base-Base interactions energy: -376.690 where: short stacking energy: -147.107 Base-Backbone interact. energy: -0.248 local terms energy: -145.887439 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -45.750 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: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -526.188776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.188776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.582687 (E_RNA) where: Base-Base interactions energy: -381.116 where: short stacking energy: -149.726 Base-Backbone interact. energy: -0.003 local terms energy: -145.463879 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -45.443 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: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -523.188783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.188783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.567000 (E_RNA) where: Base-Base interactions energy: -374.591 where: short stacking energy: -147.722 Base-Backbone interact. energy: -0.025 local terms energy: -148.951531 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -475.412837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.412837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.020557 (E_RNA) where: Base-Base interactions energy: -332.192 where: short stacking energy: -129.352 Base-Backbone interact. energy: -0.325 local terms energy: -144.192550 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -488.466860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.466860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.001396 (E_RNA) where: Base-Base interactions energy: -346.007 where: short stacking energy: -132.354 Base-Backbone interact. energy: -0.814 local terms energy: -142.180259 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -437.366520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.366520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.370815 (E_RNA) where: Base-Base interactions energy: -319.365 where: short stacking energy: -115.269 Base-Backbone interact. energy: -0.798 local terms energy: -118.497823 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -393.233890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.233890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.293351 (E_RNA) where: Base-Base interactions energy: -284.818 where: short stacking energy: -107.335 Base-Backbone interact. energy: -0.437 local terms energy: -116.038157 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -31.909 Dist. restrs. and SS energy: 8.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -556.908675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.908675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.474729 (E_RNA) where: Base-Base interactions energy: -389.420 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.292 local terms energy: -168.614415 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -548.059758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.059758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.229097 (E_RNA) where: Base-Base interactions energy: -385.813 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.002 local terms energy: -162.414351 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -50.678 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: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -531.263834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.263834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.744122 (E_RNA) where: Base-Base interactions energy: -378.124 where: short stacking energy: -148.715 Base-Backbone interact. energy: -0.599 local terms energy: -153.021743 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -529.675633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.675633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.915050 (E_RNA) where: Base-Base interactions energy: -388.250 where: short stacking energy: -154.028 Base-Backbone interact. energy: -0.281 local terms energy: -141.384155 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -507.368341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.368341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.040781 (E_RNA) where: Base-Base interactions energy: -365.383 where: short stacking energy: -140.813 Base-Backbone interact. energy: -0.045 local terms energy: -142.612602 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -45.349 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: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -525.343309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.343309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.482993 (E_RNA) where: Base-Base interactions energy: -361.067 where: short stacking energy: -138.415 Base-Backbone interact. energy: -0.007 local terms energy: -164.409149 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -483.342969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.342969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.709858 (E_RNA) where: Base-Base interactions energy: -358.301 where: short stacking energy: -137.825 Base-Backbone interact. energy: -0.041 local terms energy: -125.367638 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -41.893 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: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -507.444878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.444878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.750945 (E_RNA) where: Base-Base interactions energy: -368.031 where: short stacking energy: -139.854 Base-Backbone interact. energy: -0.005 local terms energy: -141.060907 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -453.436268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.436268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.078289 (E_RNA) where: Base-Base interactions energy: -330.512 where: short stacking energy: -120.523 Base-Backbone interact. energy: -0.820 local terms energy: -123.676063 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -392.081663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.081663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.472908 (E_RNA) where: Base-Base interactions energy: -275.243 where: short stacking energy: -107.933 Base-Backbone interact. energy: 2.788 local terms energy: -127.018379 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 7.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -556.302700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.302700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.762436 (E_RNA) where: Base-Base interactions energy: -389.517 where: short stacking energy: -151.446 Base-Backbone interact. energy: -0.564 local terms energy: -166.682090 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.263 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: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -549.251063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.251063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.611449 (E_RNA) where: Base-Base interactions energy: -388.511 where: short stacking energy: -154.798 Base-Backbone interact. energy: -0.005 local terms energy: -161.095756 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -541.450343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.450343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.642459 (E_RNA) where: Base-Base interactions energy: -387.660 where: short stacking energy: -150.553 Base-Backbone interact. energy: -0.006 local terms energy: -153.976801 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -49.184 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: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -530.121452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.121452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.393355 (E_RNA) where: Base-Base interactions energy: -383.249 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.000 local terms energy: -147.144153 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -47.173 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: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -508.382192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.382192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.102067 (E_RNA) where: Base-Base interactions energy: -368.492 where: short stacking energy: -142.472 Base-Backbone interact. energy: -0.007 local terms energy: -140.602898 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -528.293884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.293884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.026956 (E_RNA) where: Base-Base interactions energy: -372.795 where: short stacking energy: -149.149 Base-Backbone interact. energy: -0.003 local terms energy: -156.229084 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -511.015026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.015026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.408085 (E_RNA) where: Base-Base interactions energy: -374.910 where: short stacking energy: -146.987 Base-Backbone interact. energy: -0.050 local terms energy: -136.447847 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -496.722296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.722296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.905313 (E_RNA) where: Base-Base interactions energy: -357.397 where: short stacking energy: -136.393 Base-Backbone interact. energy: -0.074 local terms energy: -139.434418 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -451.776179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.776179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.789379 (E_RNA) where: Base-Base interactions energy: -322.095 where: short stacking energy: -118.847 Base-Backbone interact. energy: -0.743 local terms energy: -129.990933 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -382.186431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.186431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.183312 (E_RNA) where: Base-Base interactions energy: -262.888 where: short stacking energy: -103.173 Base-Backbone interact. energy: -0.148 local terms energy: -126.146698 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 6.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -557.480339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.480339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.642083 (E_RNA) where: Base-Base interactions energy: -389.634 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.005 local terms energy: -168.002605 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -48.975 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: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -550.855542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.855542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.350168 (E_RNA) where: Base-Base interactions energy: -390.656 where: short stacking energy: -152.957 Base-Backbone interact. energy: -0.003 local terms energy: -160.691183 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -49.039 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: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -542.066566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.066566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.465354 (E_RNA) where: Base-Base interactions energy: -375.124 where: short stacking energy: -152.472 Base-Backbone interact. energy: -0.107 local terms energy: -167.234244 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -531.305664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.305664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.659016 (E_RNA) where: Base-Base interactions energy: -384.646 where: short stacking energy: -152.495 Base-Backbone interact. energy: -0.003 local terms energy: -148.109208 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -530.491276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.491276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.718167 (E_RNA) where: Base-Base interactions energy: -384.414 where: short stacking energy: -151.089 Base-Backbone interact. energy: -0.061 local terms energy: -146.242319 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -44.300 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: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -519.412766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.412766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.022559 (E_RNA) where: Base-Base interactions energy: -368.064 where: short stacking energy: -143.874 Base-Backbone interact. energy: -0.002 local terms energy: -152.872627 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -515.440562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.440562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.763964 (E_RNA) where: Base-Base interactions energy: -365.878 where: short stacking energy: -145.692 Base-Backbone interact. energy: -0.286 local terms energy: -149.600085 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -466.353012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.353012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.719288 (E_RNA) where: Base-Base interactions energy: -343.007 where: short stacking energy: -117.396 Base-Backbone interact. energy: -0.330 local terms energy: -124.764183 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -506.621605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.621605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.855627 (E_RNA) where: Base-Base interactions energy: -363.940 where: short stacking energy: -142.489 Base-Backbone interact. energy: -0.156 local terms energy: -142.851222 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -379.402160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.402160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.270484 (E_RNA) where: Base-Base interactions energy: -258.011 where: short stacking energy: -99.085 Base-Backbone interact. energy: 1.435 local terms energy: -133.693883 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 10.868 (S_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: 120 Temperature: 0.900000 Total energy: -557.251827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.251827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.409662 (E_RNA) where: Base-Base interactions energy: -398.626 where: short stacking energy: -158.051 Base-Backbone interact. energy: -0.042 local terms energy: -158.742102 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -47.409 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: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -543.845619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.845619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.939617 (E_RNA) where: Base-Base interactions energy: -380.687 where: short stacking energy: -157.968 Base-Backbone interact. energy: -0.001 local terms energy: -163.251913 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -48.693 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: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -540.290853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.290853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.910152 (E_RNA) where: Base-Base interactions energy: -387.406 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.054 local terms energy: -153.553925 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -533.081445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.081445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.381951 (E_RNA) where: Base-Base interactions energy: -386.066 where: short stacking energy: -148.354 Base-Backbone interact. energy: -0.004 local terms energy: -149.930809 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.618 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -522.147438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.147438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.501228 (E_RNA) where: Base-Base interactions energy: -376.388 where: short stacking energy: -147.561 Base-Backbone interact. energy: -0.184 local terms energy: -145.929661 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -46.374 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: 120 Temperature: 1.150000 Total energy: -521.673895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.673895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.109374 (E_RNA) where: Base-Base interactions energy: -369.668 where: short stacking energy: -146.860 Base-Backbone interact. energy: -0.008 local terms energy: -152.433057 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -46.654 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: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -509.443240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.443240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.620733 (E_RNA) where: Base-Base interactions energy: -366.380 where: short stacking energy: -143.552 Base-Backbone interact. energy: -0.001 local terms energy: -143.240007 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -463.898985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.898985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.418387 (E_RNA) where: Base-Base interactions energy: -325.052 where: short stacking energy: -124.246 Base-Backbone interact. energy: -0.576 local terms energy: -139.154792 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -483.515708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.515708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.922320 (E_RNA) where: Base-Base interactions energy: -352.124 where: short stacking energy: -135.710 Base-Backbone interact. energy: -0.001 local terms energy: -131.796567 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -380.510655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.510655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.454630 (E_RNA) where: Base-Base interactions energy: -270.103 where: short stacking energy: -107.362 Base-Backbone interact. energy: -0.042 local terms energy: -113.309718 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 2.944 (S_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: 121 Temperature: 0.900000 Total energy: -556.353804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.353804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.531469 (E_RNA) where: Base-Base interactions energy: -396.831 where: short stacking energy: -153.527 Base-Backbone interact. energy: -0.002 local terms energy: -159.698885 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -48.311 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: 121 Temperature: 0.950000 Total energy: -548.372027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.372027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.819575 (E_RNA) where: Base-Base interactions energy: -391.350 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.002 local terms energy: -157.568543 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -525.635324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.635324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.870912 (E_RNA) where: Base-Base interactions energy: -381.462 where: short stacking energy: -146.459 Base-Backbone interact. energy: -0.587 local terms energy: -143.821977 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -45.669 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: 121 Temperature: 1.050000 Total energy: -526.163333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.163333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.571388 (E_RNA) where: Base-Base interactions energy: -376.608 where: short stacking energy: -139.128 Base-Backbone interact. energy: -0.083 local terms energy: -151.347991 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -520.311793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.311793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.378455 (E_RNA) where: Base-Base interactions energy: -380.775 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.769 local terms energy: -138.834271 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -45.043 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: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -525.014627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.014627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.144806 (E_RNA) where: Base-Base interactions energy: -374.921 where: short stacking energy: -146.283 Base-Backbone interact. energy: -0.046 local terms energy: -150.178598 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -50.159 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: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -511.802810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.802810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.393560 (E_RNA) where: Base-Base interactions energy: -374.044 where: short stacking energy: -137.819 Base-Backbone interact. energy: -0.528 local terms energy: -137.820761 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -497.229392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.229392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.815243 (E_RNA) where: Base-Base interactions energy: -362.323 where: short stacking energy: -133.680 Base-Backbone interact. energy: -0.144 local terms energy: -137.043189 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -446.753726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.753726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.160566 (E_RNA) where: Base-Base interactions energy: -317.566 where: short stacking energy: -122.305 Base-Backbone interact. energy: -0.625 local terms energy: -130.418706 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -392.048443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.048443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.302674 (E_RNA) where: Base-Base interactions energy: -278.359 where: short stacking energy: -114.693 Base-Backbone interact. energy: -0.127 local terms energy: -120.817260 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 7.254 (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: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -554.088547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.088547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.300045 (E_RNA) where: Base-Base interactions energy: -396.089 where: short stacking energy: -157.750 Base-Backbone interact. energy: -0.009 local terms energy: -158.202684 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -558.521838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.521838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.633509 (E_RNA) where: Base-Base interactions energy: -394.179 where: short stacking energy: -155.266 Base-Backbone interact. energy: -0.004 local terms energy: -164.449878 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -49.008 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: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -546.094438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.094438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.497633 (E_RNA) where: Base-Base interactions energy: -381.562 where: short stacking energy: -152.856 Base-Backbone interact. energy: -0.282 local terms energy: -164.977588 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -516.577073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.577073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.941671 (E_RNA) where: Base-Base interactions energy: -375.449 where: short stacking energy: -143.304 Base-Backbone interact. energy: -0.293 local terms energy: -141.200140 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -44.930 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: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -544.136816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.136816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.479552 (E_RNA) where: Base-Base interactions energy: -381.257 where: short stacking energy: -150.389 Base-Backbone interact. energy: -0.032 local terms energy: -163.190271 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -50.461 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: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -507.003921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.003921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.509170 (E_RNA) where: Base-Base interactions energy: -359.776 where: short stacking energy: -135.131 Base-Backbone interact. energy: -0.090 local terms energy: -148.814651 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -510.528204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.528204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.045922 (E_RNA) where: Base-Base interactions energy: -373.323 where: short stacking energy: -147.958 Base-Backbone interact. energy: -0.102 local terms energy: -137.620989 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -518.036065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.036065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.294534 (E_RNA) where: Base-Base interactions energy: -383.310 where: short stacking energy: -158.468 Base-Backbone interact. energy: -0.019 local terms energy: -134.965662 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -462.059640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.059640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.485370 (E_RNA) where: Base-Base interactions energy: -329.006 where: short stacking energy: -123.618 Base-Backbone interact. energy: -0.310 local terms energy: -134.257312 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -388.188984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.188984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.631455 (E_RNA) where: Base-Base interactions energy: -274.312 where: short stacking energy: -103.710 Base-Backbone interact. energy: -0.279 local terms energy: -124.040859 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: 10.442 (S_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: 123 Temperature: 0.900000 Total energy: -563.050546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.050546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.199178 (E_RNA) where: Base-Base interactions energy: -402.988 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.006 local terms energy: -160.204917 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -50.182 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: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -553.132307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.132307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.355268 (E_RNA) where: Base-Base interactions energy: -388.357 where: short stacking energy: -152.420 Base-Backbone interact. energy: -0.002 local terms energy: -164.996686 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -48.775 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: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -536.038819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.038819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.132116 (E_RNA) where: Base-Base interactions energy: -387.685 where: short stacking energy: -152.959 Base-Backbone interact. energy: -0.725 local terms energy: -147.722023 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -532.643742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.643742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.733646 (E_RNA) where: Base-Base interactions energy: -378.474 where: short stacking energy: -148.754 Base-Backbone interact. energy: -0.250 local terms energy: -154.010427 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -49.524 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: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -514.601870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.601870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.426216 (E_RNA) where: Base-Base interactions energy: -364.547 where: short stacking energy: -145.628 Base-Backbone interact. energy: -0.010 local terms energy: -150.869981 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -48.807 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: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -511.939739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.939739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.412966 (E_RNA) where: Base-Base interactions energy: -378.249 where: short stacking energy: -145.955 Base-Backbone interact. energy: -0.002 local terms energy: -134.161701 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -41.491 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: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -494.144437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.144437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.537092 (E_RNA) where: Base-Base interactions energy: -361.128 where: short stacking energy: -137.945 Base-Backbone interact. energy: -0.003 local terms energy: -133.405861 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -465.853687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.853687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.531416 (E_RNA) where: Base-Base interactions energy: -337.529 where: short stacking energy: -121.765 Base-Backbone interact. energy: 0.138 local terms energy: -130.628414 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -500.328383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.328383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.244115 (E_RNA) where: Base-Base interactions energy: -369.672 where: short stacking energy: -150.190 Base-Backbone interact. energy: -0.053 local terms energy: -131.519654 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -392.948456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.948456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.732416 (E_RNA) where: Base-Base interactions energy: -288.539 where: short stacking energy: -111.227 Base-Backbone interact. energy: -0.455 local terms energy: -111.224409 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 6.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -558.230147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.230147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.315290 (E_RNA) where: Base-Base interactions energy: -393.965 where: short stacking energy: -154.220 Base-Backbone interact. energy: -0.007 local terms energy: -164.342911 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -48.421 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: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -556.242951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.242951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.614546 (E_RNA) where: Base-Base interactions energy: -394.352 where: short stacking energy: -162.424 Base-Backbone interact. energy: -0.001 local terms energy: -162.261592 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -51.118 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: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -527.497092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.497092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.837698 (E_RNA) where: Base-Base interactions energy: -369.134 where: short stacking energy: -149.091 Base-Backbone interact. energy: -0.324 local terms energy: -158.380091 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -45.496 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: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -521.263273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.263273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.952142 (E_RNA) where: Base-Base interactions energy: -373.946 where: short stacking energy: -151.007 Base-Backbone interact. energy: -0.044 local terms energy: -147.961579 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -46.785 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: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -510.902218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.902218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.416430 (E_RNA) where: Base-Base interactions energy: -379.592 where: short stacking energy: -149.336 Base-Backbone interact. energy: 1.201 local terms energy: -133.682172 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -523.332938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.332938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.448241 (E_RNA) where: Base-Base interactions energy: -368.600 where: short stacking energy: -142.403 Base-Backbone interact. energy: -0.005 local terms energy: -154.843987 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -46.926 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: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -505.877760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.877760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.240971 (E_RNA) where: Base-Base interactions energy: -379.205 where: short stacking energy: -151.596 Base-Backbone interact. energy: -0.043 local terms energy: -128.529219 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -442.897443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.897443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.327420 (E_RNA) where: Base-Base interactions energy: -310.148 where: short stacking energy: -107.849 Base-Backbone interact. energy: -0.585 local terms energy: -133.594864 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -478.047485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.047485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.588426 (E_RNA) where: Base-Base interactions energy: -351.280 where: short stacking energy: -135.292 Base-Backbone interact. energy: -0.137 local terms energy: -127.171621 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -39.656 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: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -398.419474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.419474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.983763 (E_RNA) where: Base-Base interactions energy: -287.111 where: short stacking energy: -110.932 Base-Backbone interact. energy: -0.284 local terms energy: -114.588974 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -558.727599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.727599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.009218 (E_RNA) where: Base-Base interactions energy: -393.372 where: short stacking energy: -156.199 Base-Backbone interact. energy: -0.020 local terms energy: -165.617757 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -547.093742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.093742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.641544 (E_RNA) where: Base-Base interactions energy: -387.593 where: short stacking energy: -154.024 Base-Backbone interact. energy: -0.013 local terms energy: -160.036392 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -529.098821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.098821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.471961 (E_RNA) where: Base-Base interactions energy: -377.619 where: short stacking energy: -148.648 Base-Backbone interact. energy: -0.051 local terms energy: -151.801925 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -530.537925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.537925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.727769 (E_RNA) where: Base-Base interactions energy: -384.461 where: short stacking energy: -147.134 Base-Backbone interact. energy: -0.007 local terms energy: -146.260142 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -530.067937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.067937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.357289 (E_RNA) where: Base-Base interactions energy: -380.320 where: short stacking energy: -149.767 Base-Backbone interact. energy: -0.032 local terms energy: -150.840125 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -513.326130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.326130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.652165 (E_RNA) where: Base-Base interactions energy: -375.401 where: short stacking energy: -150.115 Base-Backbone interact. energy: -0.004 local terms energy: -138.246823 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -498.367203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.367203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.036909 (E_RNA) where: Base-Base interactions energy: -347.332 where: short stacking energy: -140.296 Base-Backbone interact. energy: -0.192 local terms energy: -152.513508 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -494.770840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.770840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.980330 (E_RNA) where: Base-Base interactions energy: -366.161 where: short stacking energy: -141.452 Base-Backbone interact. energy: -0.682 local terms energy: -128.137111 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -42.832 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: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -446.302681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.302681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.790774 (E_RNA) where: Base-Base interactions energy: -315.799 where: short stacking energy: -114.196 Base-Backbone interact. energy: 0.647 local terms energy: -132.156409 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -439.559751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.559751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.220271 (E_RNA) where: Base-Base interactions energy: -325.719 where: short stacking energy: -126.616 Base-Backbone interact. energy: -0.099 local terms energy: -114.401597 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -37.174 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: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -559.344815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.344815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.487479 (E_RNA) where: Base-Base interactions energy: -390.181 where: short stacking energy: -153.405 Base-Backbone interact. energy: -0.000 local terms energy: -169.305718 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -553.045467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.045467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.237277 (E_RNA) where: Base-Base interactions energy: -390.948 where: short stacking energy: -153.233 Base-Backbone interact. energy: -0.004 local terms energy: -162.285266 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -542.055487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.055487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.246247 (E_RNA) where: Base-Base interactions energy: -383.444 where: short stacking energy: -151.927 Base-Backbone interact. energy: -0.005 local terms energy: -158.797066 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -49.100 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: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -520.470730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.470730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.390224 (E_RNA) where: Base-Base interactions energy: -373.449 where: short stacking energy: -149.728 Base-Backbone interact. energy: -0.003 local terms energy: -147.938212 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -524.686599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.686599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.209242 (E_RNA) where: Base-Base interactions energy: -375.460 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.087 local terms energy: -149.661678 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -519.093647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.093647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.207980 (E_RNA) where: Base-Base interactions energy: -375.942 where: short stacking energy: -148.778 Base-Backbone interact. energy: -0.008 local terms energy: -144.065382 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -523.608050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.608050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.004407 (E_RNA) where: Base-Base interactions energy: -373.044 where: short stacking energy: -144.451 Base-Backbone interact. energy: -0.187 local terms energy: -150.773525 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -48.331 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: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -495.410011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.410011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.015529 (E_RNA) where: Base-Base interactions energy: -371.704 where: short stacking energy: -143.035 Base-Backbone interact. energy: 0.196 local terms energy: -124.507445 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -44.390 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: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -464.787692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.787692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.887867 (E_RNA) where: Base-Base interactions energy: -345.085 where: short stacking energy: -125.215 Base-Backbone interact. energy: -0.031 local terms energy: -119.771608 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -40.745 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: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -444.227511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.227511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.754261 (E_RNA) where: Base-Base interactions energy: -329.799 where: short stacking energy: -123.525 Base-Backbone interact. energy: -1.084 local terms energy: -114.005405 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -561.205540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.205540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.306761 (E_RNA) where: Base-Base interactions energy: -391.640 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.042 local terms energy: -169.624423 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -47.492 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: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -548.859993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.859993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.996129 (E_RNA) where: Base-Base interactions energy: -389.585 where: short stacking energy: -150.916 Base-Backbone interact. energy: -0.270 local terms energy: -159.312497 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -542.119210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.119210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.246717 (E_RNA) where: Base-Base interactions energy: -385.652 where: short stacking energy: -146.904 Base-Backbone interact. energy: -0.166 local terms energy: -156.428205 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -48.011 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: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -529.709695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.709695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.404974 (E_RNA) where: Base-Base interactions energy: -375.569 where: short stacking energy: -149.153 Base-Backbone interact. energy: -0.004 local terms energy: -154.832054 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -47.460 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: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -527.557984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.557984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.660284 (E_RNA) where: Base-Base interactions energy: -379.386 where: short stacking energy: -152.117 Base-Backbone interact. energy: -0.001 local terms energy: -148.273047 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -47.031 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: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -522.385422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.385422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.743065 (E_RNA) where: Base-Base interactions energy: -372.673 where: short stacking energy: -145.022 Base-Backbone interact. energy: -0.003 local terms energy: -150.772082 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -506.521604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.521604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.937874 (E_RNA) where: Base-Base interactions energy: -367.235 where: short stacking energy: -151.928 Base-Backbone interact. energy: -0.001 local terms energy: -139.702049 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -473.382453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.382453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.944697 (E_RNA) where: Base-Base interactions energy: -346.402 where: short stacking energy: -126.812 Base-Backbone interact. energy: -0.239 local terms energy: -127.303814 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -496.013741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.013741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.381290 (E_RNA) where: Base-Base interactions energy: -367.245 where: short stacking energy: -138.267 Base-Backbone interact. energy: -0.025 local terms energy: -129.145928 where: bonds (distance) C4'-P energy: -9.356 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -450.232481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.232481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.001059 (E_RNA) where: Base-Base interactions energy: -321.631 where: short stacking energy: -119.591 Base-Backbone interact. energy: -0.595 local terms energy: -131.775373 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 3.769 (S_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: 128 Temperature: 0.900000 Total energy: -556.927395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.927395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.298882 (E_RNA) where: Base-Base interactions energy: -394.549 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.005 local terms energy: -162.744738 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -51.340 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: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -553.213715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.213715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.514680 (E_RNA) where: Base-Base interactions energy: -398.845 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.126 local terms energy: -157.515447 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.971 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -539.348354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.348354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.584235 (E_RNA) where: Base-Base interactions energy: -394.716 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.044 local terms energy: -144.823443 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -49.823 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: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -530.024960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.024960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.267220 (E_RNA) where: Base-Base interactions energy: -375.876 where: short stacking energy: -144.235 Base-Backbone interact. energy: -0.042 local terms energy: -154.349075 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -46.985 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: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -538.623436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.623436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.918385 (E_RNA) where: Base-Base interactions energy: -377.041 where: short stacking energy: -152.837 Base-Backbone interact. energy: -0.013 local terms energy: -161.865246 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -48.378 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: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -526.126544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.126544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.419138 (E_RNA) where: Base-Base interactions energy: -375.534 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.081 local terms energy: -150.804045 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -48.353 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: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -465.250800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.250800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.570861 (E_RNA) where: Base-Base interactions energy: -343.607 where: short stacking energy: -129.385 Base-Backbone interact. energy: -0.090 local terms energy: -121.873991 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -507.098460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.098460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.724852 (E_RNA) where: Base-Base interactions energy: -366.349 where: short stacking energy: -147.309 Base-Backbone interact. energy: -0.053 local terms energy: -141.322806 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -493.378002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.378002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.951873 (E_RNA) where: Base-Base interactions energy: -350.868 where: short stacking energy: -135.735 Base-Backbone interact. energy: -0.001 local terms energy: -143.083571 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -46.884 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: 128 Temperature: 1.350000 Total energy: -432.329879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.329879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.830171 (E_RNA) where: Base-Base interactions energy: -320.092 where: short stacking energy: -114.726 Base-Backbone interact. energy: -0.091 local terms energy: -113.969942 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -565.588743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.588743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.601808 (E_RNA) where: Base-Base interactions energy: -400.556 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.002 local terms energy: -165.630267 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -553.798211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.798211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.026187 (E_RNA) where: Base-Base interactions energy: -395.799 where: short stacking energy: -155.059 Base-Backbone interact. energy: -0.001 local terms energy: -158.225504 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -26.094 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: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -539.105052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.105052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.262437 (E_RNA) where: Base-Base interactions energy: -386.982 where: short stacking energy: -150.666 Base-Backbone interact. energy: -0.008 local terms energy: -152.271977 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -545.119108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.119108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.436115 (E_RNA) where: Base-Base interactions energy: -392.067 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.042 local terms energy: -153.326876 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -532.213171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.213171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.587706 (E_RNA) where: Base-Base interactions energy: -382.841 where: short stacking energy: -155.788 Base-Backbone interact. energy: -0.006 local terms energy: -149.740788 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -510.167781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.167781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.415895 (E_RNA) where: Base-Base interactions energy: -370.257 where: short stacking energy: -141.002 Base-Backbone interact. energy: -0.036 local terms energy: -140.122883 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -523.251273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.251273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.049320 (E_RNA) where: Base-Base interactions energy: -374.111 where: short stacking energy: -145.951 Base-Backbone interact. energy: -0.243 local terms energy: -149.696197 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -48.735 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: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -508.206623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.206623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.607639 (E_RNA) where: Base-Base interactions energy: -357.484 where: short stacking energy: -136.620 Base-Backbone interact. energy: 0.549 local terms energy: -151.673467 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -498.402644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.402644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.983532 (E_RNA) where: Base-Base interactions energy: -362.526 where: short stacking energy: -140.065 Base-Backbone interact. energy: -0.019 local terms energy: -136.438493 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -44.133 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: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -441.519643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.519643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.481587 (E_RNA) where: Base-Base interactions energy: -315.673 where: short stacking energy: -115.192 Base-Backbone interact. energy: -0.445 local terms energy: -126.858681 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -557.482482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.482482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.721917 (E_RNA) where: Base-Base interactions energy: -397.951 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.042 local terms energy: -159.729075 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -50.308 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: 130 Temperature: 0.950000 Total energy: -539.727862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.727862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.750366 (E_RNA) where: Base-Base interactions energy: -387.988 where: short stacking energy: -155.217 Base-Backbone interact. energy: -0.003 local terms energy: -151.759566 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -538.723881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.723881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.921370 (E_RNA) where: Base-Base interactions energy: -383.697 where: short stacking energy: -154.239 Base-Backbone interact. energy: -0.280 local terms energy: -154.944517 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -529.362704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.362704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.810598 (E_RNA) where: Base-Base interactions energy: -378.230 where: short stacking energy: -154.511 Base-Backbone interact. energy: -0.040 local terms energy: -151.540551 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -47.496 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: 130 Temperature: 1.100000 Total energy: -523.173364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.173364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.460228 (E_RNA) where: Base-Base interactions energy: -386.874 where: short stacking energy: -149.704 Base-Backbone interact. energy: -0.000 local terms energy: -136.585380 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -504.491953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.491953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.182057 (E_RNA) where: Base-Base interactions energy: -366.289 where: short stacking energy: -139.214 Base-Backbone interact. energy: -0.004 local terms energy: -138.889912 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -45.192 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: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -513.185365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.185365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.915598 (E_RNA) where: Base-Base interactions energy: -363.873 where: short stacking energy: -149.467 Base-Backbone interact. energy: 0.396 local terms energy: -150.438637 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -503.321553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.321553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.672174 (E_RNA) where: Base-Base interactions energy: -368.619 where: short stacking energy: -141.539 Base-Backbone interact. energy: -0.001 local terms energy: -137.876793 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.825 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -503.356346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.356346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.511370 (E_RNA) where: Base-Base interactions energy: -363.197 where: short stacking energy: -141.533 Base-Backbone interact. energy: -0.014 local terms energy: -140.300469 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -46.593 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: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -427.492954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.492954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.797376 (E_RNA) where: Base-Base interactions energy: -315.592 where: short stacking energy: -114.367 Base-Backbone interact. energy: -0.659 local terms energy: -114.903160 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -553.760707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.760707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.146709 (E_RNA) where: Base-Base interactions energy: -388.302 where: short stacking energy: -156.343 Base-Backbone interact. energy: -0.043 local terms energy: -166.074277 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -554.227562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.227562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.883436 (E_RNA) where: Base-Base interactions energy: -397.599 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.041 local terms energy: -157.243558 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -537.894549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.894549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.290402 (E_RNA) where: Base-Base interactions energy: -389.301 where: short stacking energy: -148.221 Base-Backbone interact. energy: -0.001 local terms energy: -148.989209 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -538.971635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.971635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.317820 (E_RNA) where: Base-Base interactions energy: -387.263 where: short stacking energy: -155.613 Base-Backbone interact. energy: -0.005 local terms energy: -152.050247 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -47.911 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: 131 Temperature: 1.100000 Total energy: -525.128925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.128925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.769814 (E_RNA) where: Base-Base interactions energy: -382.357 where: short stacking energy: -150.643 Base-Backbone interact. energy: -0.036 local terms energy: -143.377578 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -513.937536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.937536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.404721 (E_RNA) where: Base-Base interactions energy: -371.957 where: short stacking energy: -144.305 Base-Backbone interact. energy: -0.019 local terms energy: -142.429305 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -47.360 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: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -496.394313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.394313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.029604 (E_RNA) where: Base-Base interactions energy: -357.404 where: short stacking energy: -134.110 Base-Backbone interact. energy: -0.087 local terms energy: -139.539085 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -498.226926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.226926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.899516 (E_RNA) where: Base-Base interactions energy: -353.625 where: short stacking energy: -136.277 Base-Backbone interact. energy: -0.059 local terms energy: -145.215359 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -45.519 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: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -470.453012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.453012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.646072 (E_RNA) where: Base-Base interactions energy: -344.860 where: short stacking energy: -127.648 Base-Backbone interact. energy: -0.107 local terms energy: -125.679376 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -38.493 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: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -431.877057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.877057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.910929 (E_RNA) where: Base-Base interactions energy: -318.592 where: short stacking energy: -116.802 Base-Backbone interact. energy: -0.730 local terms energy: -114.617610 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -558.929027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.929027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.644598 (E_RNA) where: Base-Base interactions energy: -390.556 where: short stacking energy: -157.562 Base-Backbone interact. energy: -0.002 local terms energy: -169.087016 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -548.675481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.675481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.825681 (E_RNA) where: Base-Base interactions energy: -387.082 where: short stacking energy: -155.709 Base-Backbone interact. energy: -0.238 local terms energy: -161.505660 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -545.690175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.690175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.820332 (E_RNA) where: Base-Base interactions energy: -385.187 where: short stacking energy: -156.740 Base-Backbone interact. energy: -0.016 local terms energy: -160.740681 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -524.034001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.034001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.239534 (E_RNA) where: Base-Base interactions energy: -377.445 where: short stacking energy: -143.715 Base-Backbone interact. energy: -0.067 local terms energy: -147.254576 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -528.020275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.020275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.168796 (E_RNA) where: Base-Base interactions energy: -379.588 where: short stacking energy: -145.595 Base-Backbone interact. energy: 0.248 local terms energy: -148.829394 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -46.841 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: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -519.908211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.908211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.217567 (E_RNA) where: Base-Base interactions energy: -371.046 where: short stacking energy: -149.887 Base-Backbone interact. energy: -0.062 local terms energy: -149.109757 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -46.456 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: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -500.061309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.061309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.251836 (E_RNA) where: Base-Base interactions energy: -359.665 where: short stacking energy: -132.423 Base-Backbone interact. energy: -0.010 local terms energy: -140.904817 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -495.361632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.361632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.575223 (E_RNA) where: Base-Base interactions energy: -357.738 where: short stacking energy: -135.324 Base-Backbone interact. energy: 0.521 local terms energy: -138.357926 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -41.570 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: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -492.166430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.166430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.772333 (E_RNA) where: Base-Base interactions energy: -364.525 where: short stacking energy: -141.888 Base-Backbone interact. energy: -0.087 local terms energy: -128.160086 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -45.309 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: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -443.371286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.371286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.828078 (E_RNA) where: Base-Base interactions energy: -329.444 where: short stacking energy: -120.113 Base-Backbone interact. energy: -0.421 local terms energy: -115.222300 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -563.956127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.956127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.163185 (E_RNA) where: Base-Base interactions energy: -395.649 where: short stacking energy: -156.454 Base-Backbone interact. energy: -0.075 local terms energy: -168.438931 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -51.417 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: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -552.889229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.889229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.345501 (E_RNA) where: Base-Base interactions energy: -400.977 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.000 local terms energy: -152.889608 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -544.683631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.683631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.053944 (E_RNA) where: Base-Base interactions energy: -389.244 where: short stacking energy: -157.636 Base-Backbone interact. energy: -0.042 local terms energy: -155.767432 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -540.142685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.142685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.281032 (E_RNA) where: Base-Base interactions energy: -386.456 where: short stacking energy: -152.613 Base-Backbone interact. energy: -0.048 local terms energy: -153.777001 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -528.526734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.526734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.871359 (E_RNA) where: Base-Base interactions energy: -379.138 where: short stacking energy: -146.689 Base-Backbone interact. energy: -0.009 local terms energy: -149.799943 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -525.168103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.168103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.701666 (E_RNA) where: Base-Base interactions energy: -370.634 where: short stacking energy: -147.964 Base-Backbone interact. energy: -0.003 local terms energy: -155.065068 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -49.901 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: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -514.048449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.048449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.314546 (E_RNA) where: Base-Base interactions energy: -364.880 where: short stacking energy: -141.315 Base-Backbone interact. energy: -0.004 local terms energy: -151.670607 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.241 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -512.765548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.765548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.192298 (E_RNA) where: Base-Base interactions energy: -373.819 where: short stacking energy: -146.844 Base-Backbone interact. energy: -0.002 local terms energy: -139.371179 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -497.301064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.301064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.406204 (E_RNA) where: Base-Base interactions energy: -359.956 where: short stacking energy: -134.810 Base-Backbone interact. energy: -0.623 local terms energy: -137.234784 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -440.448302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.448302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.733793 (E_RNA) where: Base-Base interactions energy: -321.006 where: short stacking energy: -109.765 Base-Backbone interact. energy: -0.479 local terms energy: -120.407735 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -563.656981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.656981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.765963 (E_RNA) where: Base-Base interactions energy: -403.052 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.001 local terms energy: -161.215063 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -556.995300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.995300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.402484 (E_RNA) where: Base-Base interactions energy: -399.490 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.002 local terms energy: -158.860772 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -549.362541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.362541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.468984 (E_RNA) where: Base-Base interactions energy: -393.323 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.001 local terms energy: -156.145500 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -50.196 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: 134 Temperature: 1.050000 Total energy: -527.513089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.513089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.698966 (E_RNA) where: Base-Base interactions energy: -374.719 where: short stacking energy: -147.240 Base-Backbone interact. energy: -0.001 local terms energy: -152.979124 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -528.430527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.430527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.358512 (E_RNA) where: Base-Base interactions energy: -376.045 where: short stacking energy: -146.631 Base-Backbone interact. energy: -0.009 local terms energy: -153.304631 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -519.621361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.621361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.108362 (E_RNA) where: Base-Base interactions energy: -377.012 where: short stacking energy: -150.217 Base-Backbone interact. energy: -0.085 local terms energy: -146.493213 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.481 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -515.036983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.036983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.199858 (E_RNA) where: Base-Base interactions energy: -376.150 where: short stacking energy: -147.203 Base-Backbone interact. energy: -0.011 local terms energy: -139.039236 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -47.761 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: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -513.636181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.636181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.116100 (E_RNA) where: Base-Base interactions energy: -368.222 where: short stacking energy: -151.538 Base-Backbone interact. energy: -0.062 local terms energy: -148.814483 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.982 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -457.018514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.018514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.278741 (E_RNA) where: Base-Base interactions energy: -340.633 where: short stacking energy: -122.549 Base-Backbone interact. energy: 1.014 local terms energy: -118.847571 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -479.801225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.801225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.621014 (E_RNA) where: Base-Base interactions energy: -345.072 where: short stacking energy: -128.844 Base-Backbone interact. energy: -0.002 local terms energy: -136.546719 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -555.901440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.901440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.042081 (E_RNA) where: Base-Base interactions energy: -398.824 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.001 local terms energy: -158.115421 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -558.142298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.142298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.254016 (E_RNA) where: Base-Base interactions energy: -392.370 where: short stacking energy: -158.687 Base-Backbone interact. energy: -0.002 local terms energy: -165.882148 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -51.130 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: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -550.503616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.503616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.893856 (E_RNA) where: Base-Base interactions energy: -388.457 where: short stacking energy: -149.364 Base-Backbone interact. energy: -0.006 local terms energy: -162.431119 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -546.760260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.760260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.856915 (E_RNA) where: Base-Base interactions energy: -389.452 where: short stacking energy: -152.138 Base-Backbone interact. energy: -0.010 local terms energy: -157.394917 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -47.425 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: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -536.538154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.538154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.018446 (E_RNA) where: Base-Base interactions energy: -378.367 where: short stacking energy: -144.785 Base-Backbone interact. energy: 0.436 local terms energy: -159.087555 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -530.365659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.365659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.756990 (E_RNA) where: Base-Base interactions energy: -377.515 where: short stacking energy: -144.192 Base-Backbone interact. energy: -0.010 local terms energy: -153.232716 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -47.368 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: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -503.774913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.774913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.037325 (E_RNA) where: Base-Base interactions energy: -364.503 where: short stacking energy: -135.112 Base-Backbone interact. energy: -0.009 local terms energy: -140.452952 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -518.746618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.746618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.153916 (E_RNA) where: Base-Base interactions energy: -362.657 where: short stacking energy: -136.704 Base-Backbone interact. energy: -0.025 local terms energy: -156.809776 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -451.323481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.323481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.708432 (E_RNA) where: Base-Base interactions energy: -339.162 where: short stacking energy: -125.350 Base-Backbone interact. energy: 2.074 local terms energy: -115.211445 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -483.656670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.656670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.391044 (E_RNA) where: Base-Base interactions energy: -344.955 where: short stacking energy: -139.546 Base-Backbone interact. energy: -0.016 local terms energy: -139.420603 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -45.038 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: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -562.031221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.031221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.240747 (E_RNA) where: Base-Base interactions energy: -393.686 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.003 local terms energy: -168.551872 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -51.344 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: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -551.790624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.790624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.045662 (E_RNA) where: Base-Base interactions energy: -393.731 where: short stacking energy: -153.941 Base-Backbone interact. energy: -0.042 local terms energy: -158.272926 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -552.400819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.400819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.643275 (E_RNA) where: Base-Base interactions energy: -390.222 where: short stacking energy: -155.947 Base-Backbone interact. energy: -0.002 local terms energy: -162.487984 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -543.194397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.194397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.965800 (E_RNA) where: Base-Base interactions energy: -389.097 where: short stacking energy: -151.098 Base-Backbone interact. energy: -0.045 local terms energy: -154.823710 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -521.894779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.894779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.121967 (E_RNA) where: Base-Base interactions energy: -380.321 where: short stacking energy: -143.023 Base-Backbone interact. energy: -0.008 local terms energy: -141.793106 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -44.386 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: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -522.974083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.974083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.231073 (E_RNA) where: Base-Base interactions energy: -377.574 where: short stacking energy: -148.880 Base-Backbone interact. energy: -0.007 local terms energy: -145.649726 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -510.901128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.901128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.426557 (E_RNA) where: Base-Base interactions energy: -367.971 where: short stacking energy: -148.338 Base-Backbone interact. energy: -0.008 local terms energy: -143.615039 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -512.042341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.042341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.954000 (E_RNA) where: Base-Base interactions energy: -361.028 where: short stacking energy: -145.942 Base-Backbone interact. energy: -0.398 local terms energy: -154.039811 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.512 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -485.160866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.160866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.416102 (E_RNA) where: Base-Base interactions energy: -357.768 where: short stacking energy: -134.993 Base-Backbone interact. energy: -0.128 local terms energy: -127.519766 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -45.807 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: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -448.027544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.027544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.402365 (E_RNA) where: Base-Base interactions energy: -327.358 where: short stacking energy: -123.439 Base-Backbone interact. energy: -0.561 local terms energy: -121.709737 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -558.228523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.228523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.489726 (E_RNA) where: Base-Base interactions energy: -393.850 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.297 local terms energy: -164.343317 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -49.074 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: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -559.761267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.761267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.916095 (E_RNA) where: Base-Base interactions energy: -395.253 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.005 local terms energy: -164.657660 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -548.468235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.468235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.093648 (E_RNA) where: Base-Base interactions energy: -393.158 where: short stacking energy: -159.111 Base-Backbone interact. energy: 0.912 local terms energy: -156.847295 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -47.874 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: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -525.207652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.207652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.421959 (E_RNA) where: Base-Base interactions energy: -383.612 where: short stacking energy: -151.329 Base-Backbone interact. energy: -0.017 local terms energy: -142.125753 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -531.236948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.236948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.464563 (E_RNA) where: Base-Base interactions energy: -388.372 where: short stacking energy: -149.046 Base-Backbone interact. energy: -0.073 local terms energy: -143.020132 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -45.786 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: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -528.951828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.951828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.680505 (E_RNA) where: Base-Base interactions energy: -378.597 where: short stacking energy: -150.279 Base-Backbone interact. energy: -0.002 local terms energy: -151.082159 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -524.979273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.979273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.260711 (E_RNA) where: Base-Base interactions energy: -368.517 where: short stacking energy: -143.839 Base-Backbone interact. energy: -0.001 local terms energy: -156.742462 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -43.885 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: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -503.167657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.167657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.385838 (E_RNA) where: Base-Base interactions energy: -369.686 where: short stacking energy: -144.843 Base-Backbone interact. energy: -0.002 local terms energy: -133.697581 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -45.128 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: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -481.368057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.368057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.539744 (E_RNA) where: Base-Base interactions energy: -347.905 where: short stacking energy: -124.537 Base-Backbone interact. energy: -0.009 local terms energy: -136.169217 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.543 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -462.847568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.847568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.728009 (E_RNA) where: Base-Base interactions energy: -331.778 where: short stacking energy: -124.242 Base-Backbone interact. energy: -0.434 local terms energy: -132.515557 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -558.672045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.672045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.792354 (E_RNA) where: Base-Base interactions energy: -404.522 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.001 local terms energy: -154.268666 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -48.479 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: 138 Temperature: 0.950000 Total energy: -565.715475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.715475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.891002 (E_RNA) where: Base-Base interactions energy: -400.345 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.042 local terms energy: -165.503890 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -545.679568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.679568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.197715 (E_RNA) where: Base-Base interactions energy: -386.013 where: short stacking energy: -150.794 Base-Backbone interact. energy: -0.002 local terms energy: -160.486183 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -535.967886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.967886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.481088 (E_RNA) where: Base-Base interactions energy: -382.738 where: short stacking energy: -152.748 Base-Backbone interact. energy: -0.647 local terms energy: -153.837420 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -539.892760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.892760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.419083 (E_RNA) where: Base-Base interactions energy: -384.711 where: short stacking energy: -154.390 Base-Backbone interact. energy: -0.002 local terms energy: -155.705706 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -46.617 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: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -517.128751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.128751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.072486 (E_RNA) where: Base-Base interactions energy: -370.780 where: short stacking energy: -145.961 Base-Backbone interact. energy: 0.296 local terms energy: -147.719364 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -505.044653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.044653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.273565 (E_RNA) where: Base-Base interactions energy: -371.961 where: short stacking energy: -145.750 Base-Backbone interact. energy: -0.177 local terms energy: -133.136192 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -500.365204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.365204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.370139 (E_RNA) where: Base-Base interactions energy: -355.613 where: short stacking energy: -142.456 Base-Backbone interact. energy: -0.003 local terms energy: -145.754119 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -472.415660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.415660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.453332 (E_RNA) where: Base-Base interactions energy: -343.845 where: short stacking energy: -129.335 Base-Backbone interact. energy: 2.465 local terms energy: -132.498630 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -472.607178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.607178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.928534 (E_RNA) where: Base-Base interactions energy: -343.247 where: short stacking energy: -127.438 Base-Backbone interact. energy: -0.129 local terms energy: -129.910137 where: bonds (distance) C4'-P energy: -11.428 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -565.447528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.447528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.864806 (E_RNA) where: Base-Base interactions energy: -404.237 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.014 local terms energy: -161.614089 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -53.502 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: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -549.868319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.868319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.081041 (E_RNA) where: Base-Base interactions energy: -392.570 where: short stacking energy: -156.638 Base-Backbone interact. energy: -0.000 local terms energy: -157.510370 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -47.594 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: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -536.588510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.588510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.664095 (E_RNA) where: Base-Base interactions energy: -387.747 where: short stacking energy: -149.573 Base-Backbone interact. energy: -0.001 local terms energy: -148.916255 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -527.278786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.278786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.703720 (E_RNA) where: Base-Base interactions energy: -376.589 where: short stacking energy: -146.474 Base-Backbone interact. energy: -0.007 local terms energy: -151.108252 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -47.691 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: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -528.960933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.960933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.507706 (E_RNA) where: Base-Base interactions energy: -383.712 where: short stacking energy: -154.366 Base-Backbone interact. energy: -0.009 local terms energy: -145.945665 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -513.986678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.986678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.267877 (E_RNA) where: Base-Base interactions energy: -364.295 where: short stacking energy: -145.898 Base-Backbone interact. energy: -0.003 local terms energy: -149.969361 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -48.695 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: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -493.744376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.744376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.992577 (E_RNA) where: Base-Base interactions energy: -355.144 where: short stacking energy: -136.304 Base-Backbone interact. energy: -0.359 local terms energy: -138.488724 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -41.552 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: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -471.078476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.078476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.263609 (E_RNA) where: Base-Base interactions energy: -343.818 where: short stacking energy: -123.752 Base-Backbone interact. energy: -0.940 local terms energy: -127.505992 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -494.330718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.330718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.179777 (E_RNA) where: Base-Base interactions energy: -353.343 where: short stacking energy: -140.406 Base-Backbone interact. energy: -0.001 local terms energy: -141.836100 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -491.986296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.986296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.314878 (E_RNA) where: Base-Base interactions energy: -358.335 where: short stacking energy: -135.956 Base-Backbone interact. energy: -0.024 local terms energy: -135.334081 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -566.630848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.630848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.724239 (E_RNA) where: Base-Base interactions energy: -406.692 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.016 local terms energy: -160.016662 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -50.080 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: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -551.134109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.134109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.381207 (E_RNA) where: Base-Base interactions energy: -391.479 where: short stacking energy: -154.868 Base-Backbone interact. energy: -0.003 local terms energy: -159.899993 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -49.991 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: 140 Temperature: 1.000000 Total energy: -544.589058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.589058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.637760 (E_RNA) where: Base-Base interactions energy: -386.376 where: short stacking energy: -154.407 Base-Backbone interact. energy: -0.006 local terms energy: -158.255964 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -525.647160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.647160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.045522 (E_RNA) where: Base-Base interactions energy: -379.198 where: short stacking energy: -148.171 Base-Backbone interact. energy: -0.233 local terms energy: -147.257159 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -525.572529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.572529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.767069 (E_RNA) where: Base-Base interactions energy: -371.520 where: short stacking energy: -144.825 Base-Backbone interact. energy: -0.000 local terms energy: -154.246369 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -45.584 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: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -521.336024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.336024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.857362 (E_RNA) where: Base-Base interactions energy: -372.991 where: short stacking energy: -147.406 Base-Backbone interact. energy: -0.001 local terms energy: -148.865152 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -47.927 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: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -495.202745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.202745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.274689 (E_RNA) where: Base-Base interactions energy: -360.091 where: short stacking energy: -138.403 Base-Backbone interact. energy: -0.051 local terms energy: -135.132472 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -44.719 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: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -459.610186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.610186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.731971 (E_RNA) where: Base-Base interactions energy: -336.499 where: short stacking energy: -120.840 Base-Backbone interact. energy: -0.722 local terms energy: -129.088284 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.577 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -466.743525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.743525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.251746 (E_RNA) where: Base-Base interactions energy: -338.523 where: short stacking energy: -125.725 Base-Backbone interact. energy: -0.027 local terms energy: -129.700862 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -42.890 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: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -502.353937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.353937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.902012 (E_RNA) where: Base-Base interactions energy: -375.023 where: short stacking energy: -145.017 Base-Backbone interact. energy: -0.091 local terms energy: -127.788064 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -46.632 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: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -564.867766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.867766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.069839 (E_RNA) where: Base-Base interactions energy: -397.055 where: short stacking energy: -156.247 Base-Backbone interact. energy: -0.009 local terms energy: -168.005455 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -554.441515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.441515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.934290 (E_RNA) where: Base-Base interactions energy: -387.835 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.003 local terms energy: -167.096570 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -537.399422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.399422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.743785 (E_RNA) where: Base-Base interactions energy: -377.010 where: short stacking energy: -147.343 Base-Backbone interact. energy: -0.286 local terms energy: -160.447972 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -48.102 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: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -540.071553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.071553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.465130 (E_RNA) where: Base-Base interactions energy: -381.153 where: short stacking energy: -149.826 Base-Backbone interact. energy: -0.413 local terms energy: -158.898386 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -47.951 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: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -521.701609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.701609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.842718 (E_RNA) where: Base-Base interactions energy: -380.797 where: short stacking energy: -152.840 Base-Backbone interact. energy: -0.117 local terms energy: -140.928624 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -513.907193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.907193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.365245 (E_RNA) where: Base-Base interactions energy: -370.173 where: short stacking energy: -143.143 Base-Backbone interact. energy: -0.005 local terms energy: -145.265821 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -491.119346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.119346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.370757 (E_RNA) where: Base-Base interactions energy: -364.136 where: short stacking energy: -134.369 Base-Backbone interact. energy: -0.606 local terms energy: -126.628967 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -45.397 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: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -479.491957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.491957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.669404 (E_RNA) where: Base-Base interactions energy: -338.290 where: short stacking energy: -131.813 Base-Backbone interact. energy: 2.924 local terms energy: -145.514434 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -452.714049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.714049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.621481 (E_RNA) where: Base-Base interactions energy: -325.179 where: short stacking energy: -115.706 Base-Backbone interact. energy: 0.693 local terms energy: -130.828835 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -489.480041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.480041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.785708 (E_RNA) where: Base-Base interactions energy: -346.724 where: short stacking energy: -134.855 Base-Backbone interact. energy: -0.059 local terms energy: -143.002984 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -44.466 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: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -565.846311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.846311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.112257 (E_RNA) where: Base-Base interactions energy: -397.053 where: short stacking energy: -162.413 Base-Backbone interact. energy: -0.001 local terms energy: -169.057862 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -48.600 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: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -554.096049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.096049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.353464 (E_RNA) where: Base-Base interactions energy: -395.607 where: short stacking energy: -157.688 Base-Backbone interact. energy: -0.012 local terms energy: -158.734334 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -547.058147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.058147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.378877 (E_RNA) where: Base-Base interactions energy: -385.388 where: short stacking energy: -148.654 Base-Backbone interact. energy: -0.001 local terms energy: -161.990268 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -534.772521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.772521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.870274 (E_RNA) where: Base-Base interactions energy: -384.050 where: short stacking energy: -151.567 Base-Backbone interact. energy: -0.002 local terms energy: -150.818791 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -49.352 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: 142 Temperature: 1.100000 Total energy: -529.040541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.040541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.609434 (E_RNA) where: Base-Base interactions energy: -381.158 where: short stacking energy: -150.139 Base-Backbone interact. energy: -0.002 local terms energy: -148.449320 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -46.443 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: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -524.098082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.098082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.514533 (E_RNA) where: Base-Base interactions energy: -383.422 where: short stacking energy: -150.357 Base-Backbone interact. energy: -0.002 local terms energy: -141.090547 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -44.382 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: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -505.050978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.050978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.537933 (E_RNA) where: Base-Base interactions energy: -361.809 where: short stacking energy: -140.006 Base-Backbone interact. energy: -0.031 local terms energy: -143.697621 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -47.399 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: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -523.401496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.401496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.883061 (E_RNA) where: Base-Base interactions energy: -372.064 where: short stacking energy: -149.748 Base-Backbone interact. energy: -0.280 local terms energy: -152.602942 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -473.407530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.407530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.238241 (E_RNA) where: Base-Base interactions energy: -347.321 where: short stacking energy: -129.515 Base-Backbone interact. energy: -0.101 local terms energy: -126.816185 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -457.141758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.141758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.552368 (E_RNA) where: Base-Base interactions energy: -338.173 where: short stacking energy: -128.204 Base-Backbone interact. energy: -0.036 local terms energy: -120.736229 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -562.474315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.474315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.652462 (E_RNA) where: Base-Base interactions energy: -400.244 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.043 local terms energy: -162.365045 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -46.923 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: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -556.500132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.500132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.755354 (E_RNA) where: Base-Base interactions energy: -399.332 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.050 local terms energy: -157.372985 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -542.327737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.327737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.090259 (E_RNA) where: Base-Base interactions energy: -385.498 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.009 local terms energy: -157.701395 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -530.550376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.550376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.831942 (E_RNA) where: Base-Base interactions energy: -380.018 where: short stacking energy: -148.388 Base-Backbone interact. energy: -0.001 local terms energy: -150.812629 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -49.841 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: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -531.842903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.842903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.263564 (E_RNA) where: Base-Base interactions energy: -379.722 where: short stacking energy: -146.360 Base-Backbone interact. energy: -0.242 local terms energy: -152.299783 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -510.961873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.961873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.288780 (E_RNA) where: Base-Base interactions energy: -374.604 where: short stacking energy: -143.422 Base-Backbone interact. energy: -0.004 local terms energy: -136.681108 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -480.692878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.692878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.630442 (E_RNA) where: Base-Base interactions energy: -352.028 where: short stacking energy: -132.746 Base-Backbone interact. energy: -0.062 local terms energy: -130.540016 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -502.026505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.026505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.488751 (E_RNA) where: Base-Base interactions energy: -365.849 where: short stacking energy: -135.687 Base-Backbone interact. energy: -0.018 local terms energy: -136.621747 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -43.181 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: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -499.146403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.146403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.691194 (E_RNA) where: Base-Base interactions energy: -352.156 where: short stacking energy: -135.788 Base-Backbone interact. energy: -0.070 local terms energy: -150.047062 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.581 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -455.303818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.303818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.302944 (E_RNA) where: Base-Base interactions energy: -333.662 where: short stacking energy: -126.934 Base-Backbone interact. energy: -0.255 local terms energy: -125.525477 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -560.592294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.592294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.815866 (E_RNA) where: Base-Base interactions energy: -393.339 where: short stacking energy: -154.952 Base-Backbone interact. energy: -0.002 local terms energy: -167.474665 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -555.277192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.277192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.463343 (E_RNA) where: Base-Base interactions energy: -403.031 where: short stacking energy: -158.225 Base-Backbone interact. energy: -0.124 local terms energy: -152.308265 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -548.037563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.037563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.199037 (E_RNA) where: Base-Base interactions energy: -379.494 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.036 local terms energy: -168.669601 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -52.435 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: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -541.057161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.057161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.369846 (E_RNA) where: Base-Base interactions energy: -379.831 where: short stacking energy: -149.856 Base-Backbone interact. energy: -0.344 local terms energy: -161.195148 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -49.564 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: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -524.802949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.802949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.865871 (E_RNA) where: Base-Base interactions energy: -373.857 where: short stacking energy: -143.871 Base-Backbone interact. energy: -0.002 local terms energy: -151.007659 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -512.183322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.183322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.514630 (E_RNA) where: Base-Base interactions energy: -367.149 where: short stacking energy: -138.861 Base-Backbone interact. energy: -0.003 local terms energy: -145.362229 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -44.143 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: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -504.043729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.043729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.844261 (E_RNA) where: Base-Base interactions energy: -369.890 where: short stacking energy: -139.701 Base-Backbone interact. energy: -0.047 local terms energy: -134.907339 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -42.622 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: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -489.351039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.351039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.108465 (E_RNA) where: Base-Base interactions energy: -348.281 where: short stacking energy: -131.025 Base-Backbone interact. energy: -0.002 local terms energy: -142.039084 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -499.561109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.561109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.446322 (E_RNA) where: Base-Base interactions energy: -376.908 where: short stacking energy: -152.726 Base-Backbone interact. energy: -0.327 local terms energy: -123.211259 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -13.308 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -437.956833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.956833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.751442 (E_RNA) where: Base-Base interactions energy: -317.614 where: short stacking energy: -117.507 Base-Backbone interact. energy: 1.258 local terms energy: -122.395224 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -33.030 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: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -556.961212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.961212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.433531 (E_RNA) where: Base-Base interactions energy: -391.342 where: short stacking energy: -157.091 Base-Backbone interact. energy: -0.101 local terms energy: -165.991109 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -551.550198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.550198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.878008 (E_RNA) where: Base-Base interactions energy: -390.588 where: short stacking energy: -155.300 Base-Backbone interact. energy: -0.001 local terms energy: -161.436233 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -543.425979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.425979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.260210 (E_RNA) where: Base-Base interactions energy: -386.109 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.004 local terms energy: -159.388549 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -536.651689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.651689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.916302 (E_RNA) where: Base-Base interactions energy: -388.530 where: short stacking energy: -152.039 Base-Backbone interact. energy: -0.000 local terms energy: -148.515390 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -533.369060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.369060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.580468 (E_RNA) where: Base-Base interactions energy: -385.206 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.006 local terms energy: -148.369110 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -525.301603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.301603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.870804 (E_RNA) where: Base-Base interactions energy: -390.838 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.010 local terms energy: -135.023021 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -48.979 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: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -494.239794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.239794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.166588 (E_RNA) where: Base-Base interactions energy: -357.929 where: short stacking energy: -137.203 Base-Backbone interact. energy: -0.345 local terms energy: -136.892116 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -485.686611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.686611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.120243 (E_RNA) where: Base-Base interactions energy: -356.035 where: short stacking energy: -132.406 Base-Backbone interact. energy: -0.293 local terms energy: -129.792223 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -42.411 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: 145 Temperature: 1.300000 Total energy: -515.114480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.114480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.312592 (E_RNA) where: Base-Base interactions energy: -369.267 where: short stacking energy: -144.322 Base-Backbone interact. energy: -0.044 local terms energy: -146.001500 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -45.693 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: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -440.351771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.351771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.079375 (E_RNA) where: Base-Base interactions energy: -323.427 where: short stacking energy: -121.096 Base-Backbone interact. energy: 1.121 local terms energy: -119.930361 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -563.770232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.770232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.030988 (E_RNA) where: Base-Base interactions energy: -399.261 where: short stacking energy: -162.711 Base-Backbone interact. energy: -0.088 local terms energy: -164.681568 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -49.687 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: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -551.970598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.970598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.202108 (E_RNA) where: Base-Base interactions energy: -393.182 where: short stacking energy: -160.300 Base-Backbone interact. energy: -0.173 local terms energy: -158.847530 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -47.590 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: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -546.999181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.999181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.914282 (E_RNA) where: Base-Base interactions energy: -391.626 where: short stacking energy: -156.063 Base-Backbone interact. energy: -0.240 local terms energy: -157.292643 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -536.875861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.875861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.820309 (E_RNA) where: Base-Base interactions energy: -374.162 where: short stacking energy: -143.440 Base-Backbone interact. energy: -0.041 local terms energy: -163.699203 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -532.892833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.892833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.375838 (E_RNA) where: Base-Base interactions energy: -373.803 where: short stacking energy: -152.940 Base-Backbone interact. energy: -0.161 local terms energy: -159.411714 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -52.835 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: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -535.186680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.186680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.404492 (E_RNA) where: Base-Base interactions energy: -380.142 where: short stacking energy: -149.104 Base-Backbone interact. energy: -0.241 local terms energy: -155.021865 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -48.131 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: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -495.836787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.836787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.310843 (E_RNA) where: Base-Base interactions energy: -350.709 where: short stacking energy: -130.496 Base-Backbone interact. energy: -0.008 local terms energy: -148.807564 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -499.997623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.997623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.288686 (E_RNA) where: Base-Base interactions energy: -356.435 where: short stacking energy: -130.854 Base-Backbone interact. energy: -0.004 local terms energy: -143.849670 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -41.838 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: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -471.530759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.530759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.555508 (E_RNA) where: Base-Base interactions energy: -339.592 where: short stacking energy: -128.606 Base-Backbone interact. energy: -0.022 local terms energy: -133.941173 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -424.303321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.303321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.865810 (E_RNA) where: Base-Base interactions energy: -324.323 where: short stacking energy: -121.646 Base-Backbone interact. energy: 0.267 local terms energy: -101.866378 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -552.012238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.012238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.162336 (E_RNA) where: Base-Base interactions energy: -391.208 where: short stacking energy: -152.952 Base-Backbone interact. energy: -0.077 local terms energy: -160.877009 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -46.927 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: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -554.686816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.686816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.013777 (E_RNA) where: Base-Base interactions energy: -391.711 where: short stacking energy: -156.627 Base-Backbone interact. energy: -0.000 local terms energy: -163.302107 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -48.848 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: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -549.202318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.202318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.343435 (E_RNA) where: Base-Base interactions energy: -389.305 where: short stacking energy: -152.341 Base-Backbone interact. energy: -0.001 local terms energy: -160.037888 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -533.703515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.703515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.267749 (E_RNA) where: Base-Base interactions energy: -376.321 where: short stacking energy: -142.203 Base-Backbone interact. energy: -0.002 local terms energy: -158.123635 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -529.274261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.274261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.879926 (E_RNA) where: Base-Base interactions energy: -378.188 where: short stacking energy: -153.179 Base-Backbone interact. energy: -0.005 local terms energy: -151.686569 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -503.939844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.939844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.960911 (E_RNA) where: Base-Base interactions energy: -363.811 where: short stacking energy: -141.430 Base-Backbone interact. energy: -0.018 local terms energy: -142.030956 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -519.056659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.056659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.276128 (E_RNA) where: Base-Base interactions energy: -383.417 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.009 local terms energy: -135.850723 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -47.686 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: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -494.218319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.218319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.230943 (E_RNA) where: Base-Base interactions energy: -361.373 where: short stacking energy: -134.330 Base-Backbone interact. energy: -0.254 local terms energy: -135.604139 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -485.302680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.302680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.706698 (E_RNA) where: Base-Base interactions energy: -343.726 where: short stacking energy: -131.148 Base-Backbone interact. energy: -0.011 local terms energy: -141.969391 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -43.658 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: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -460.894434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.894434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.386749 (E_RNA) where: Base-Base interactions energy: -332.359 where: short stacking energy: -130.595 Base-Backbone interact. energy: -0.021 local terms energy: -129.006999 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -40.067 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: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -546.494254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.494254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.647445 (E_RNA) where: Base-Base interactions energy: -387.142 where: short stacking energy: -149.103 Base-Backbone interact. energy: -0.004 local terms energy: -159.501485 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -43.325 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: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -555.459570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.459570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.581297 (E_RNA) where: Base-Base interactions energy: -386.502 where: short stacking energy: -149.523 Base-Backbone interact. energy: -0.000 local terms energy: -169.323758 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -541.234729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.234729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.558818 (E_RNA) where: Base-Base interactions energy: -389.400 where: short stacking energy: -161.542 Base-Backbone interact. energy: -0.015 local terms energy: -153.576928 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -532.923915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.923915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.312704 (E_RNA) where: Base-Base interactions energy: -379.689 where: short stacking energy: -150.564 Base-Backbone interact. energy: -0.003 local terms energy: -153.620664 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -518.067421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.067421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.217121 (E_RNA) where: Base-Base interactions energy: -368.368 where: short stacking energy: -145.608 Base-Backbone interact. energy: 1.743 local terms energy: -152.897821 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -510.245553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.245553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.613150 (E_RNA) where: Base-Base interactions energy: -366.446 where: short stacking energy: -139.482 Base-Backbone interact. energy: -0.020 local terms energy: -144.147283 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -42.922 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: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -509.533233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.533233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.118007 (E_RNA) where: Base-Base interactions energy: -363.952 where: short stacking energy: -146.899 Base-Backbone interact. energy: -0.043 local terms energy: -146.122487 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -44.867 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: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -513.588513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.588513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.295007 (E_RNA) where: Base-Base interactions energy: -358.240 where: short stacking energy: -145.768 Base-Backbone interact. energy: -0.004 local terms energy: -156.050354 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -45.855 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: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -496.398149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.398149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.189301 (E_RNA) where: Base-Base interactions energy: -355.219 where: short stacking energy: -137.887 Base-Backbone interact. energy: -0.028 local terms energy: -141.942322 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -499.491811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.491811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.750184 (E_RNA) where: Base-Base interactions energy: -352.579 where: short stacking energy: -137.224 Base-Backbone interact. energy: -0.046 local terms energy: -147.770898 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -562.031925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.031925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.180489 (E_RNA) where: Base-Base interactions energy: -400.317 where: short stacking energy: -158.658 Base-Backbone interact. energy: -0.042 local terms energy: -161.821046 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -555.514591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.514591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.563973 (E_RNA) where: Base-Base interactions energy: -389.741 where: short stacking energy: -152.018 Base-Backbone interact. energy: -0.038 local terms energy: -165.785216 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -48.527 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: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -539.578999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.578999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.683729 (E_RNA) where: Base-Base interactions energy: -389.832 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.045 local terms energy: -149.806753 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -530.322465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.322465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.052216 (E_RNA) where: Base-Base interactions energy: -376.697 where: short stacking energy: -147.542 Base-Backbone interact. energy: -0.002 local terms energy: -155.157118 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -534.082158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.082158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.502869 (E_RNA) where: Base-Base interactions energy: -389.095 where: short stacking energy: -154.039 Base-Backbone interact. energy: -0.042 local terms energy: -145.366396 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -523.075818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.075818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.302700 (E_RNA) where: Base-Base interactions energy: -379.304 where: short stacking energy: -153.019 Base-Backbone interact. energy: 0.002 local terms energy: -144.000793 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -504.257828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.257828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.661865 (E_RNA) where: Base-Base interactions energy: -361.310 where: short stacking energy: -144.553 Base-Backbone interact. energy: -0.102 local terms energy: -143.249581 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -502.221654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.221654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.044560 (E_RNA) where: Base-Base interactions energy: -374.573 where: short stacking energy: -139.024 Base-Backbone interact. energy: -0.005 local terms energy: -129.471193 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -494.314138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.314138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.634178 (E_RNA) where: Base-Base interactions energy: -355.983 where: short stacking energy: -133.935 Base-Backbone interact. energy: -0.009 local terms energy: -139.642529 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -492.289310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.289310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.422491 (E_RNA) where: Base-Base interactions energy: -356.720 where: short stacking energy: -133.901 Base-Backbone interact. energy: -0.174 local terms energy: -136.529136 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -555.932924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.932924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.430801 (E_RNA) where: Base-Base interactions energy: -388.873 where: short stacking energy: -150.867 Base-Backbone interact. energy: -0.004 local terms energy: -167.575015 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -546.631046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.631046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.108056 (E_RNA) where: Base-Base interactions energy: -386.687 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.044 local terms energy: -160.376516 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -49.703 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: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -526.241968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.241968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.365165 (E_RNA) where: Base-Base interactions energy: -380.676 where: short stacking energy: -145.638 Base-Backbone interact. energy: -0.009 local terms energy: -149.403244 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.722 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -527.377802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.377802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.852384 (E_RNA) where: Base-Base interactions energy: -366.796 where: short stacking energy: -143.470 Base-Backbone interact. energy: -0.002 local terms energy: -162.398779 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -523.760636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.760636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.090445 (E_RNA) where: Base-Base interactions energy: -380.694 where: short stacking energy: -149.894 Base-Backbone interact. energy: -0.047 local terms energy: -143.349963 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -46.809 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: 150 Temperature: 1.150000 Total energy: -524.433192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.433192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.781623 (E_RNA) where: Base-Base interactions energy: -371.627 where: short stacking energy: -149.817 Base-Backbone interact. energy: -0.012 local terms energy: -153.143438 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -507.674887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.674887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.964361 (E_RNA) where: Base-Base interactions energy: -360.603 where: short stacking energy: -139.305 Base-Backbone interact. energy: -0.636 local terms energy: -146.724663 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -508.719739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.719739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.926550 (E_RNA) where: Base-Base interactions energy: -367.977 where: short stacking energy: -143.772 Base-Backbone interact. energy: -0.012 local terms energy: -140.937633 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -47.714 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: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -506.324064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.324064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.615496 (E_RNA) where: Base-Base interactions energy: -360.598 where: short stacking energy: -140.267 Base-Backbone interact. energy: -0.043 local terms energy: -145.974828 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -494.311743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.311743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.825697 (E_RNA) where: Base-Base interactions energy: -357.179 where: short stacking energy: -136.799 Base-Backbone interact. energy: -0.087 local terms energy: -137.560012 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -556.351422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.351422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.851454 (E_RNA) where: Base-Base interactions energy: -388.475 where: short stacking energy: -158.173 Base-Backbone interact. energy: -0.005 local terms energy: -168.963348 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -559.023820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.023820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.400404 (E_RNA) where: Base-Base interactions energy: -394.021 where: short stacking energy: -156.216 Base-Backbone interact. energy: -0.000 local terms energy: -165.379249 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -533.003516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.003516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.048340 (E_RNA) where: Base-Base interactions energy: -380.367 where: short stacking energy: -146.716 Base-Backbone interact. energy: -0.066 local terms energy: -152.714150 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -522.951320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.951320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.056508 (E_RNA) where: Base-Base interactions energy: -379.846 where: short stacking energy: -147.079 Base-Backbone interact. energy: -0.112 local terms energy: -143.913470 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -522.168284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.168284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.023919 (E_RNA) where: Base-Base interactions energy: -368.477 where: short stacking energy: -139.972 Base-Backbone interact. energy: -0.042 local terms energy: -154.505224 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -506.410895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.410895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.541623 (E_RNA) where: Base-Base interactions energy: -377.228 where: short stacking energy: -146.288 Base-Backbone interact. energy: -0.009 local terms energy: -129.593622 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -514.408232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.408232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.536584 (E_RNA) where: Base-Base interactions energy: -372.543 where: short stacking energy: -145.776 Base-Backbone interact. energy: -0.010 local terms energy: -141.984260 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -499.538752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.538752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.751589 (E_RNA) where: Base-Base interactions energy: -368.772 where: short stacking energy: -141.460 Base-Backbone interact. energy: -0.009 local terms energy: -130.971217 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -498.008513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.008513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.480201 (E_RNA) where: Base-Base interactions energy: -362.526 where: short stacking energy: -144.792 Base-Backbone interact. energy: -0.024 local terms energy: -135.929633 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -49.213 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: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -492.870604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.870604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.697474 (E_RNA) where: Base-Base interactions energy: -357.310 where: short stacking energy: -138.496 Base-Backbone interact. energy: -0.281 local terms energy: -136.107045 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -565.044928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.044928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.117126 (E_RNA) where: Base-Base interactions energy: -399.841 where: short stacking energy: -162.872 Base-Backbone interact. energy: -0.003 local terms energy: -167.892392 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -52.623 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.619 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -561.283570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.283570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.486653 (E_RNA) where: Base-Base interactions energy: -400.484 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.008 local terms energy: -160.994110 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -52.639 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -524.039077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.039077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.394615 (E_RNA) where: Base-Base interactions energy: -382.021 where: short stacking energy: -150.556 Base-Backbone interact. energy: -0.043 local terms energy: -143.199287 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -520.772179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.772179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.184445 (E_RNA) where: Base-Base interactions energy: -372.244 where: short stacking energy: -148.369 Base-Backbone interact. energy: -0.017 local terms energy: -149.686413 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -536.321479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.321479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.663174 (E_RNA) where: Base-Base interactions energy: -386.521 where: short stacking energy: -156.685 Base-Backbone interact. energy: -0.043 local terms energy: -150.098745 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -49.445 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: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -515.519912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.519912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.985407 (E_RNA) where: Base-Base interactions energy: -375.356 where: short stacking energy: -144.688 Base-Backbone interact. energy: -0.001 local terms energy: -141.016115 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -515.031532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.031532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.881103 (E_RNA) where: Base-Base interactions energy: -373.322 where: short stacking energy: -148.507 Base-Backbone interact. energy: -0.757 local terms energy: -141.801789 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -45.012 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: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -490.358330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.358330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.046370 (E_RNA) where: Base-Base interactions energy: -362.187 where: short stacking energy: -144.312 Base-Backbone interact. energy: -0.064 local terms energy: -129.795438 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -508.918250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.918250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.142733 (E_RNA) where: Base-Base interactions energy: -368.413 where: short stacking energy: -142.372 Base-Backbone interact. energy: -0.005 local terms energy: -140.724415 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -43.713 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: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -492.961466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.961466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.614584 (E_RNA) where: Base-Base interactions energy: -350.794 where: short stacking energy: -135.509 Base-Backbone interact. energy: -0.010 local terms energy: -142.810591 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -45.263 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: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -562.312657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.312657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.518169 (E_RNA) where: Base-Base interactions energy: -394.060 where: short stacking energy: -157.925 Base-Backbone interact. energy: -0.016 local terms energy: -168.650432 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -534.154245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.154245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.563451 (E_RNA) where: Base-Base interactions energy: -382.979 where: short stacking energy: -149.661 Base-Backbone interact. energy: -0.003 local terms energy: -158.099458 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -552.333947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.333947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.875082 (E_RNA) where: Base-Base interactions energy: -391.810 where: short stacking energy: -158.044 Base-Backbone interact. energy: -0.011 local terms energy: -161.053893 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -50.599 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: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -536.656515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.656515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.295190 (E_RNA) where: Base-Base interactions energy: -378.754 where: short stacking energy: -147.731 Base-Backbone interact. energy: -0.002 local terms energy: -158.954849 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -533.535057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.535057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.740623 (E_RNA) where: Base-Base interactions energy: -379.940 where: short stacking energy: -145.039 Base-Backbone interact. energy: -0.016 local terms energy: -154.785206 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -510.348828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.348828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.902489 (E_RNA) where: Base-Base interactions energy: -377.338 where: short stacking energy: -146.815 Base-Backbone interact. energy: -0.130 local terms energy: -133.435136 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -508.261197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.261197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.845477 (E_RNA) where: Base-Base interactions energy: -356.023 where: short stacking energy: -143.082 Base-Backbone interact. energy: 1.719 local terms energy: -154.541261 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -45.828 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: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -482.391107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.391107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.532892 (E_RNA) where: Base-Base interactions energy: -358.354 where: short stacking energy: -133.555 Base-Backbone interact. energy: -0.002 local terms energy: -124.177188 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -40.169 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: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -485.780573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.780573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.332034 (E_RNA) where: Base-Base interactions energy: -350.697 where: short stacking energy: -136.895 Base-Backbone interact. energy: -0.049 local terms energy: -135.586736 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -42.004 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: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -484.719514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.719514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.378643 (E_RNA) where: Base-Base interactions energy: -360.281 where: short stacking energy: -135.953 Base-Backbone interact. energy: -0.031 local terms energy: -125.066476 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -560.048126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.048126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.205897 (E_RNA) where: Base-Base interactions energy: -399.916 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.002 local terms energy: -162.239542 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -53.558 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -532.818994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.818994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.890448 (E_RNA) where: Base-Base interactions energy: -376.942 where: short stacking energy: -146.778 Base-Backbone interact. energy: -0.011 local terms energy: -157.583261 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -550.258804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.258804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.303739 (E_RNA) where: Base-Base interactions energy: -389.644 where: short stacking energy: -155.193 Base-Backbone interact. energy: -0.003 local terms energy: -161.171842 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -546.032796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.032796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.472969 (E_RNA) where: Base-Base interactions energy: -391.023 where: short stacking energy: -156.228 Base-Backbone interact. energy: 0.469 local terms energy: -155.919535 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -49.545 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: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -532.912989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.912989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.367544 (E_RNA) where: Base-Base interactions energy: -377.919 where: short stacking energy: -149.773 Base-Backbone interact. energy: -0.123 local terms energy: -155.325012 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -50.168 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: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -516.306908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.306908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.002312 (E_RNA) where: Base-Base interactions energy: -371.372 where: short stacking energy: -149.441 Base-Backbone interact. energy: -0.004 local terms energy: -145.626000 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -499.155513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.155513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.018983 (E_RNA) where: Base-Base interactions energy: -368.352 where: short stacking energy: -146.097 Base-Backbone interact. energy: -0.025 local terms energy: -131.641887 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -502.224422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.224422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.850900 (E_RNA) where: Base-Base interactions energy: -354.609 where: short stacking energy: -138.760 Base-Backbone interact. energy: -0.010 local terms energy: -148.817906 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -496.256435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.256435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.241886 (E_RNA) where: Base-Base interactions energy: -360.918 where: short stacking energy: -138.409 Base-Backbone interact. energy: -0.003 local terms energy: -136.320620 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -44.974 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: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -493.737178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.737178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.272353 (E_RNA) where: Base-Base interactions energy: -363.204 where: short stacking energy: -134.995 Base-Backbone interact. energy: -0.008 local terms energy: -131.060859 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -47.490 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: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -558.046300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.046300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.245951 (E_RNA) where: Base-Base interactions energy: -396.339 where: short stacking energy: -157.572 Base-Backbone interact. energy: -0.613 local terms energy: -161.293763 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -47.067 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: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -551.395726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.395726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.595555 (E_RNA) where: Base-Base interactions energy: -390.591 where: short stacking energy: -154.035 Base-Backbone interact. energy: -0.001 local terms energy: -161.349654 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -536.825821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.825821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.989199 (E_RNA) where: Base-Base interactions energy: -388.701 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.054 local terms energy: -148.234213 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -47.234 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: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -532.824746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.824746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.090709 (E_RNA) where: Base-Base interactions energy: -377.273 where: short stacking energy: -146.246 Base-Backbone interact. energy: -0.239 local terms energy: -155.578371 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -44.900 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: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -533.709045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.709045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.445783 (E_RNA) where: Base-Base interactions energy: -382.887 where: short stacking energy: -153.015 Base-Backbone interact. energy: -0.002 local terms energy: -151.556839 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -48.433 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: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -522.161103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.161103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.429285 (E_RNA) where: Base-Base interactions energy: -372.751 where: short stacking energy: -147.941 Base-Backbone interact. energy: -0.167 local terms energy: -149.511461 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -48.756 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: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -518.787746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.787746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.069911 (E_RNA) where: Base-Base interactions energy: -365.782 where: short stacking energy: -143.554 Base-Backbone interact. energy: -0.013 local terms energy: -153.274551 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -511.982156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.982156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.172714 (E_RNA) where: Base-Base interactions energy: -368.376 where: short stacking energy: -133.168 Base-Backbone interact. energy: -0.049 local terms energy: -143.842264 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -490.782624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.782624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.264677 (E_RNA) where: Base-Base interactions energy: -355.936 where: short stacking energy: -135.584 Base-Backbone interact. energy: -0.080 local terms energy: -135.248660 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -472.389518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.389518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.387373 (E_RNA) where: Base-Base interactions energy: -350.996 where: short stacking energy: -136.863 Base-Backbone interact. energy: -0.373 local terms energy: -122.018182 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -42.361 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: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -554.793373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.793373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.917012 (E_RNA) where: Base-Base interactions energy: -403.425 where: short stacking energy: -164.797 Base-Backbone interact. energy: 0.024 local terms energy: -151.516784 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -48.245 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: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -564.232782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.232782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.353251 (E_RNA) where: Base-Base interactions energy: -400.414 where: short stacking energy: -159.156 Base-Backbone interact. energy: -0.002 local terms energy: -163.936686 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -49.699 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: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -540.513442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.513442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.175727 (E_RNA) where: Base-Base interactions energy: -383.459 where: short stacking energy: -147.549 Base-Backbone interact. energy: -0.827 local terms energy: -157.014153 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -519.767089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.767089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.233637 (E_RNA) where: Base-Base interactions energy: -376.072 where: short stacking energy: -148.297 Base-Backbone interact. energy: -0.007 local terms energy: -144.154698 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -50.233 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: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -523.101663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.101663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.582032 (E_RNA) where: Base-Base interactions energy: -373.187 where: short stacking energy: -145.213 Base-Backbone interact. energy: -0.009 local terms energy: -150.385800 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -520.008314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.008314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.338674 (E_RNA) where: Base-Base interactions energy: -377.394 where: short stacking energy: -144.608 Base-Backbone interact. energy: -0.010 local terms energy: -142.934609 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -48.852 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: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -511.531749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.531749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.637652 (E_RNA) where: Base-Base interactions energy: -360.814 where: short stacking energy: -145.724 Base-Backbone interact. energy: -0.001 local terms energy: -154.184203 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.362 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -499.543610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.543610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.981283 (E_RNA) where: Base-Base interactions energy: -364.502 where: short stacking energy: -139.458 Base-Backbone interact. energy: 0.324 local terms energy: -136.803331 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -487.570757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.570757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.408897 (E_RNA) where: Base-Base interactions energy: -353.803 where: short stacking energy: -133.717 Base-Backbone interact. energy: -0.193 local terms energy: -134.412589 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -43.681 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: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -481.582629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.582629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.509802 (E_RNA) where: Base-Base interactions energy: -344.909 where: short stacking energy: -136.405 Base-Backbone interact. energy: -0.160 local terms energy: -137.440733 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -42.843 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: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -562.003911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.003911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.311789 (E_RNA) where: Base-Base interactions energy: -401.925 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.001 local terms energy: -160.385260 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -541.952410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.952410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.438035 (E_RNA) where: Base-Base interactions energy: -390.447 where: short stacking energy: -156.076 Base-Backbone interact. energy: -0.014 local terms energy: -152.596441 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -536.288824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.288824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.510564 (E_RNA) where: Base-Base interactions energy: -387.775 where: short stacking energy: -153.512 Base-Backbone interact. energy: -0.199 local terms energy: -149.176656 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.222 (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: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -534.818145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.818145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.914748 (E_RNA) where: Base-Base interactions energy: -379.033 where: short stacking energy: -147.909 Base-Backbone interact. energy: -0.002 local terms energy: -155.879561 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -48.627 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: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -513.009064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.009064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.433861 (E_RNA) where: Base-Base interactions energy: -368.350 where: short stacking energy: -146.055 Base-Backbone interact. energy: -0.003 local terms energy: -145.080265 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -514.383371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.383371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.642760 (E_RNA) where: Base-Base interactions energy: -369.217 where: short stacking energy: -142.867 Base-Backbone interact. energy: -0.034 local terms energy: -146.919841 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -511.083166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.083166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.066495 (E_RNA) where: Base-Base interactions energy: -368.679 where: short stacking energy: -141.722 Base-Backbone interact. energy: -0.073 local terms energy: -143.314519 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -495.104968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.104968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.688429 (E_RNA) where: Base-Base interactions energy: -359.474 where: short stacking energy: -138.619 Base-Backbone interact. energy: -0.016 local terms energy: -136.199299 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -42.172 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: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -508.373974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.373974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.442569 (E_RNA) where: Base-Base interactions energy: -356.645 where: short stacking energy: -150.758 Base-Backbone interact. energy: -0.044 local terms energy: -152.753944 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -478.733294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.733294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.571417 (E_RNA) where: Base-Base interactions energy: -352.565 where: short stacking energy: -131.567 Base-Backbone interact. energy: -0.050 local terms energy: -126.956481 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -45.981 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: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -551.279693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.279693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.596023 (E_RNA) where: Base-Base interactions energy: -385.626 where: short stacking energy: -149.071 Base-Backbone interact. energy: -0.004 local terms energy: -165.998684 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -555.220236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.220236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.596490 (E_RNA) where: Base-Base interactions energy: -393.110 where: short stacking energy: -156.183 Base-Backbone interact. energy: -0.122 local terms energy: -162.525283 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -543.849365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.849365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.116137 (E_RNA) where: Base-Base interactions energy: -390.791 where: short stacking energy: -155.577 Base-Backbone interact. energy: -0.004 local terms energy: -153.421676 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -532.949339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.949339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.312479 (E_RNA) where: Base-Base interactions energy: -380.814 where: short stacking energy: -151.142 Base-Backbone interact. energy: -0.003 local terms energy: -153.613476 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -501.726222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.726222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.228425 (E_RNA) where: Base-Base interactions energy: -363.042 where: short stacking energy: -137.982 Base-Backbone interact. energy: -0.272 local terms energy: -138.914871 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -511.566331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.566331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.917259 (E_RNA) where: Base-Base interactions energy: -373.861 where: short stacking energy: -141.777 Base-Backbone interact. energy: 0.025 local terms energy: -138.080831 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -509.068476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.068476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.212763 (E_RNA) where: Base-Base interactions energy: -367.651 where: short stacking energy: -141.449 Base-Backbone interact. energy: -0.124 local terms energy: -141.437880 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -504.256169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.256169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.543386 (E_RNA) where: Base-Base interactions energy: -369.175 where: short stacking energy: -144.452 Base-Backbone interact. energy: 0.765 local terms energy: -136.156029 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -44.139 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -504.673247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.673247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.524751 (E_RNA) where: Base-Base interactions energy: -361.471 where: short stacking energy: -153.250 Base-Backbone interact. energy: -0.005 local terms energy: -144.048603 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -47.993 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: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -465.443443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.443443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.965900 (E_RNA) where: Base-Base interactions energy: -344.630 where: short stacking energy: -125.147 Base-Backbone interact. energy: -0.230 local terms energy: -122.105555 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -563.952616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.952616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.426121 (E_RNA) where: Base-Base interactions energy: -399.296 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.003 local terms energy: -165.127249 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -50.088 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: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -553.463833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.463833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.658078 (E_RNA) where: Base-Base interactions energy: -392.930 where: short stacking energy: -160.353 Base-Backbone interact. energy: -0.576 local terms energy: -160.151888 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -47.426 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: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -537.832360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.832360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.041655 (E_RNA) where: Base-Base interactions energy: -389.183 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.170 local terms energy: -149.003795 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -536.445077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.445077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.758137 (E_RNA) where: Base-Base interactions energy: -382.817 where: short stacking energy: -150.066 Base-Backbone interact. energy: -0.002 local terms energy: -153.939512 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -47.964 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: 159 Temperature: 1.100000 Total energy: -513.525324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.525324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.951009 (E_RNA) where: Base-Base interactions energy: -365.106 where: short stacking energy: -145.946 Base-Backbone interact. energy: -0.287 local terms energy: -148.557820 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -43.773 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: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -522.508388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.508388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.099358 (E_RNA) where: Base-Base interactions energy: -377.086 where: short stacking energy: -152.193 Base-Backbone interact. energy: -0.003 local terms energy: -146.011286 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -47.257 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: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -516.996698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.996698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.223255 (E_RNA) where: Base-Base interactions energy: -376.314 where: short stacking energy: -151.102 Base-Backbone interact. energy: -0.240 local terms energy: -140.669544 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -45.694 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: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -510.586606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.586606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.966677 (E_RNA) where: Base-Base interactions energy: -363.091 where: short stacking energy: -138.962 Base-Backbone interact. energy: -0.003 local terms energy: -147.873112 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -46.626 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: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -488.166853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.166853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.740877 (E_RNA) where: Base-Base interactions energy: -358.274 where: short stacking energy: -140.453 Base-Backbone interact. energy: -0.023 local terms energy: -130.814496 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -465.110144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.110144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.494609 (E_RNA) where: Base-Base interactions energy: -346.227 where: short stacking energy: -122.013 Base-Backbone interact. energy: 0.542 local terms energy: -120.809724 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -566.564166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.564166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.653961 (E_RNA) where: Base-Base interactions energy: -397.907 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.002 local terms energy: -168.745874 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -552.578821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.578821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.214652 (E_RNA) where: Base-Base interactions energy: -399.167 where: short stacking energy: -159.804 Base-Backbone interact. energy: -0.005 local terms energy: -155.099607 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -553.877503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.877503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.089460 (E_RNA) where: Base-Base interactions energy: -395.525 where: short stacking energy: -155.463 Base-Backbone interact. energy: -0.006 local terms energy: -158.558408 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -48.600 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: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -523.404022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.404022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.652920 (E_RNA) where: Base-Base interactions energy: -375.690 where: short stacking energy: -149.182 Base-Backbone interact. energy: -0.015 local terms energy: -148.512356 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.249 (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: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -529.487408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.487408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.220168 (E_RNA) where: Base-Base interactions energy: -380.339 where: short stacking energy: -153.256 Base-Backbone interact. energy: -0.052 local terms energy: -149.828706 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -47.257 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: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -503.478157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.478157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.577924 (E_RNA) where: Base-Base interactions energy: -362.161 where: short stacking energy: -144.910 Base-Backbone interact. energy: -0.003 local terms energy: -141.413477 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -43.551 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: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -511.737972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.737972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.873076 (E_RNA) where: Base-Base interactions energy: -363.302 where: short stacking energy: -134.706 Base-Backbone interact. energy: -0.027 local terms energy: -149.399826 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -505.908967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.908967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.170834 (E_RNA) where: Base-Base interactions energy: -372.317 where: short stacking energy: -141.184 Base-Backbone interact. energy: -0.004 local terms energy: -133.849997 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -41.565 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: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -494.201084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.201084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.508608 (E_RNA) where: Base-Base interactions energy: -366.656 where: short stacking energy: -139.020 Base-Backbone interact. energy: -0.006 local terms energy: -127.939675 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -472.909536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.909536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.548124 (E_RNA) where: Base-Base interactions energy: -341.096 where: short stacking energy: -128.819 Base-Backbone interact. energy: -0.245 local terms energy: -132.206681 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -42.481 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: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -562.341101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.341101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.721168 (E_RNA) where: Base-Base interactions energy: -394.851 where: short stacking energy: -154.644 Base-Backbone interact. energy: -0.041 local terms energy: -167.828220 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -555.684795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.684795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.053102 (E_RNA) where: Base-Base interactions energy: -393.765 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.001 local terms energy: -162.287027 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -544.682767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.682767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.815632 (E_RNA) where: Base-Base interactions energy: -373.932 where: short stacking energy: -147.282 Base-Backbone interact. energy: -0.336 local terms energy: -170.547697 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -49.468 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: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -531.353849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.353849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.693933 (E_RNA) where: Base-Base interactions energy: -379.838 where: short stacking energy: -147.699 Base-Backbone interact. energy: -0.009 local terms energy: -151.855149 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -535.633688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.633688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.910093 (E_RNA) where: Base-Base interactions energy: -380.917 where: short stacking energy: -150.157 Base-Backbone interact. energy: -0.041 local terms energy: -154.951380 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -43.935 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: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -517.112528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.112528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.681762 (E_RNA) where: Base-Base interactions energy: -376.392 where: short stacking energy: -144.885 Base-Backbone interact. energy: -0.007 local terms energy: -141.283332 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -45.272 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: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -516.708329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.708329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.661676 (E_RNA) where: Base-Base interactions energy: -366.509 where: short stacking energy: -139.921 Base-Backbone interact. energy: -0.001 local terms energy: -151.415110 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -500.481497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.481497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.861889 (E_RNA) where: Base-Base interactions energy: -360.525 where: short stacking energy: -140.180 Base-Backbone interact. energy: -0.018 local terms energy: -140.328154 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.380 (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: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -490.196743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.196743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.732572 (E_RNA) where: Base-Base interactions energy: -359.780 where: short stacking energy: -138.306 Base-Backbone interact. energy: -0.013 local terms energy: -130.939527 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -481.524289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.524289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.091494 (E_RNA) where: Base-Base interactions energy: -357.502 where: short stacking energy: -145.336 Base-Backbone interact. energy: -0.061 local terms energy: -124.527677 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -40.376 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: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -564.398490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.398490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.829385 (E_RNA) where: Base-Base interactions energy: -396.859 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.000 local terms energy: -168.244852 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -558.126734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.126734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.395696 (E_RNA) where: Base-Base interactions energy: -394.937 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.256 local terms energy: -163.201840 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -549.772993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.772993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.109884 (E_RNA) where: Base-Base interactions energy: -388.745 where: short stacking energy: -154.708 Base-Backbone interact. energy: -0.002 local terms energy: -161.363384 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -528.743942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.743942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.516996 (E_RNA) where: Base-Base interactions energy: -380.625 where: short stacking energy: -151.399 Base-Backbone interact. energy: -0.006 local terms energy: -150.353062 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -521.969684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.969684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.616936 (E_RNA) where: Base-Base interactions energy: -372.986 where: short stacking energy: -143.226 Base-Backbone interact. energy: -0.131 local terms energy: -149.499376 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -47.104 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: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -526.436862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.436862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.594278 (E_RNA) where: Base-Base interactions energy: -371.952 where: short stacking energy: -145.299 Base-Backbone interact. energy: -0.204 local terms energy: -154.438584 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -511.499514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.499514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.811251 (E_RNA) where: Base-Base interactions energy: -371.161 where: short stacking energy: -140.048 Base-Backbone interact. energy: -0.166 local terms energy: -140.631119 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.312 (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: 162 Temperature: 1.250000 Total energy: -524.837867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.837867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.093241 (E_RNA) where: Base-Base interactions energy: -390.579 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.424 local terms energy: -134.254053 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -487.522101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.522101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.090342 (E_RNA) where: Base-Base interactions energy: -362.260 where: short stacking energy: -145.828 Base-Backbone interact. energy: -0.127 local terms energy: -125.702875 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -6.620 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -491.624294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.624294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.891763 (E_RNA) where: Base-Base interactions energy: -357.067 where: short stacking energy: -137.238 Base-Backbone interact. energy: -0.010 local terms energy: -134.815656 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -46.231 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: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -563.782032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.782032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.884098 (E_RNA) where: Base-Base interactions energy: -402.335 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.001 local terms energy: -161.547629 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -52.169 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: 163 Temperature: 0.950000 Total energy: -553.376422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.376422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.588997 (E_RNA) where: Base-Base interactions energy: -397.170 where: short stacking energy: -154.558 Base-Backbone interact. energy: 0.497 local terms energy: -156.916271 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -49.200 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: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -537.406919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.406919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.638968 (E_RNA) where: Base-Base interactions energy: -385.944 where: short stacking energy: -153.524 Base-Backbone interact. energy: -0.000 local terms energy: -151.694048 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -533.668224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.668224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.144796 (E_RNA) where: Base-Base interactions energy: -385.705 where: short stacking energy: -158.558 Base-Backbone interact. energy: -0.430 local terms energy: -148.009370 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -47.265 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: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -521.893950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.893950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.195175 (E_RNA) where: Base-Base interactions energy: -366.908 where: short stacking energy: -142.642 Base-Backbone interact. energy: -0.037 local terms energy: -155.250746 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -45.233 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: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -518.232724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.232724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.462506 (E_RNA) where: Base-Base interactions energy: -366.082 where: short stacking energy: -141.919 Base-Backbone interact. energy: -0.005 local terms energy: -152.374760 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -45.003 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: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -511.107663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.107663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.206819 (E_RNA) where: Base-Base interactions energy: -390.032 where: short stacking energy: -149.389 Base-Backbone interact. energy: -0.220 local terms energy: -120.955006 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -11.499 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -42.978 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: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -505.948125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.948125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.316163 (E_RNA) where: Base-Base interactions energy: -360.098 where: short stacking energy: -140.572 Base-Backbone interact. energy: -0.013 local terms energy: -147.323768 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -485.066152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.066152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.377648 (E_RNA) where: Base-Base interactions energy: -345.041 where: short stacking energy: -129.107 Base-Backbone interact. energy: -0.065 local terms energy: -140.271491 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -47.534 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: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -472.715953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.715953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.798229 (E_RNA) where: Base-Base interactions energy: -351.550 where: short stacking energy: -143.763 Base-Backbone interact. energy: -0.007 local terms energy: -124.442567 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -551.261440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.261440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.784970 (E_RNA) where: Base-Base interactions energy: -396.598 where: short stacking energy: -159.099 Base-Backbone interact. energy: -0.125 local terms energy: -163.346024 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -549.852952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.852952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.037941 (E_RNA) where: Base-Base interactions energy: -391.660 where: short stacking energy: -157.807 Base-Backbone interact. energy: -0.003 local terms energy: -158.574265 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -548.481015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.481015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.592692 (E_RNA) where: Base-Base interactions energy: -393.182 where: short stacking energy: -152.261 Base-Backbone interact. energy: -0.003 local terms energy: -156.094724 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -531.798643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.798643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.986122 (E_RNA) where: Base-Base interactions energy: -385.297 where: short stacking energy: -155.887 Base-Backbone interact. energy: 0.025 local terms energy: -146.714590 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -531.783429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.783429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.932255 (E_RNA) where: Base-Base interactions energy: -382.717 where: short stacking energy: -151.956 Base-Backbone interact. energy: -0.001 local terms energy: -149.214240 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -49.975 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: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -530.813163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.813163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.028848 (E_RNA) where: Base-Base interactions energy: -378.826 where: short stacking energy: -145.896 Base-Backbone interact. energy: -0.157 local terms energy: -152.046017 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -49.059 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: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -506.409702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.409702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.013091 (E_RNA) where: Base-Base interactions energy: -362.544 where: short stacking energy: -137.981 Base-Backbone interact. energy: 0.219 local terms energy: -144.688005 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -42.422 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -501.689338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.689338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.098953 (E_RNA) where: Base-Base interactions energy: -367.108 where: short stacking energy: -138.011 Base-Backbone interact. energy: 0.602 local terms energy: -136.821819 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -484.222852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.222852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.330043 (E_RNA) where: Base-Base interactions energy: -350.151 where: short stacking energy: -123.865 Base-Backbone interact. energy: -0.093 local terms energy: -134.086422 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -40.424 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: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -472.208286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.208286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.000677 (E_RNA) where: Base-Base interactions energy: -354.673 where: short stacking energy: -136.067 Base-Backbone interact. energy: -0.007 local terms energy: -118.320282 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -558.232395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.232395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.564774 (E_RNA) where: Base-Base interactions energy: -395.483 where: short stacking energy: -161.141 Base-Backbone interact. energy: 0.928 local terms energy: -164.938213 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -560.259759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.259759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.476849 (E_RNA) where: Base-Base interactions energy: -403.692 where: short stacking energy: -160.870 Base-Backbone interact. energy: -0.003 local terms energy: -156.782444 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -49.930 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: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -538.793867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.793867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.497002 (E_RNA) where: Base-Base interactions energy: -387.174 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.010 local terms energy: -152.313805 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -536.602136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.602136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.793364 (E_RNA) where: Base-Base interactions energy: -387.869 where: short stacking energy: -147.187 Base-Backbone interact. energy: -0.005 local terms energy: -148.919717 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -536.378346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.378346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.689486 (E_RNA) where: Base-Base interactions energy: -384.662 where: short stacking energy: -152.428 Base-Backbone interact. energy: -0.004 local terms energy: -152.023226 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -49.702 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: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -510.616237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.616237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.851571 (E_RNA) where: Base-Base interactions energy: -361.901 where: short stacking energy: -140.552 Base-Backbone interact. energy: -0.012 local terms energy: -148.938341 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -45.616 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: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -511.460216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.460216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.340179 (E_RNA) where: Base-Base interactions energy: -358.352 where: short stacking energy: -136.570 Base-Backbone interact. energy: -0.185 local terms energy: -153.803544 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -505.698315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.698315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.235955 (E_RNA) where: Base-Base interactions energy: -352.868 where: short stacking energy: -140.355 Base-Backbone interact. energy: -0.001 local terms energy: -153.366871 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -481.181501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.181501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.294950 (E_RNA) where: Base-Base interactions energy: -350.823 where: short stacking energy: -136.971 Base-Backbone interact. energy: -0.956 local terms energy: -129.766430 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -487.289326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.289326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.729267 (E_RNA) where: Base-Base interactions energy: -347.675 where: short stacking energy: -135.565 Base-Backbone interact. energy: -0.053 local terms energy: -140.001585 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -44.248 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: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -557.049000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.049000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.211555 (E_RNA) where: Base-Base interactions energy: -396.904 where: short stacking energy: -156.119 Base-Backbone interact. energy: -0.005 local terms energy: -160.302705 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.942 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: 166 Temperature: 0.950000 Total energy: -547.985356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.985356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.318261 (E_RNA) where: Base-Base interactions energy: -388.881 where: short stacking energy: -155.108 Base-Backbone interact. energy: -0.056 local terms energy: -159.745328 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -544.728246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.728246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.420143 (E_RNA) where: Base-Base interactions energy: -377.712 where: short stacking energy: -150.338 Base-Backbone interact. energy: -0.003 local terms energy: -167.705043 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -524.465511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.465511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.098299 (E_RNA) where: Base-Base interactions energy: -377.839 where: short stacking energy: -147.458 Base-Backbone interact. energy: -0.001 local terms energy: -147.258737 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -537.693087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.693087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.850305 (E_RNA) where: Base-Base interactions energy: -382.873 where: short stacking energy: -152.215 Base-Backbone interact. energy: -0.001 local terms energy: -154.976030 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -529.868462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.868462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.057616 (E_RNA) where: Base-Base interactions energy: -374.825 where: short stacking energy: -143.533 Base-Backbone interact. energy: -0.005 local terms energy: -155.227994 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -515.688455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.688455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.291635 (E_RNA) where: Base-Base interactions energy: -372.078 where: short stacking energy: -147.290 Base-Backbone interact. energy: -0.241 local terms energy: -143.973405 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -518.200893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.200893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.579859 (E_RNA) where: Base-Base interactions energy: -364.769 where: short stacking energy: -137.830 Base-Backbone interact. energy: -0.574 local terms energy: -153.236154 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -47.359 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: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -495.385244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.385244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.751083 (E_RNA) where: Base-Base interactions energy: -359.636 where: short stacking energy: -141.912 Base-Backbone interact. energy: -0.012 local terms energy: -136.102871 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -45.165 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: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -488.911249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.911249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.909017 (E_RNA) where: Base-Base interactions energy: -355.211 where: short stacking energy: -140.829 Base-Backbone interact. energy: -0.273 local terms energy: -134.425012 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -42.438 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: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -556.554029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.554029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.690635 (E_RNA) where: Base-Base interactions energy: -395.888 where: short stacking energy: -153.634 Base-Backbone interact. energy: -0.049 local terms energy: -160.753384 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -554.119125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.119125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.398853 (E_RNA) where: Base-Base interactions energy: -398.968 where: short stacking energy: -156.185 Base-Backbone interact. energy: -0.005 local terms energy: -156.635084 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -546.435514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.435514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.453302 (E_RNA) where: Base-Base interactions energy: -386.896 where: short stacking energy: -154.034 Base-Backbone interact. energy: -0.058 local terms energy: -159.499529 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -526.040648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.040648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.258525 (E_RNA) where: Base-Base interactions energy: -371.976 where: short stacking energy: -147.682 Base-Backbone interact. energy: -0.056 local terms energy: -154.226275 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -48.890 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: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -542.749636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.749636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.853570 (E_RNA) where: Base-Base interactions energy: -387.811 where: short stacking energy: -150.440 Base-Backbone interact. energy: -0.002 local terms energy: -155.041211 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -48.188 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: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -528.558367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.558367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.044486 (E_RNA) where: Base-Base interactions energy: -372.296 where: short stacking energy: -145.177 Base-Backbone interact. energy: -0.002 local terms energy: -156.746166 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -509.521977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.521977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.986378 (E_RNA) where: Base-Base interactions energy: -357.252 where: short stacking energy: -137.848 Base-Backbone interact. energy: -0.009 local terms energy: -152.725536 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -46.785 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: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -501.304878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.304878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.481703 (E_RNA) where: Base-Base interactions energy: -370.891 where: short stacking energy: -141.989 Base-Backbone interact. energy: -0.007 local terms energy: -130.583200 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -43.163 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: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -515.198800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.198800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.699488 (E_RNA) where: Base-Base interactions energy: -368.392 where: short stacking energy: -138.035 Base-Backbone interact. energy: -0.069 local terms energy: -147.254926 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -486.636807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.636807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.026313 (E_RNA) where: Base-Base interactions energy: -363.580 where: short stacking energy: -143.297 Base-Backbone interact. energy: -0.160 local terms energy: -126.730358 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.444 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -547.878511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.878511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.181870 (E_RNA) where: Base-Base interactions energy: -384.529 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.000 local terms energy: -163.652047 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -50.618 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: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -539.924971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.924971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.095050 (E_RNA) where: Base-Base interactions energy: -383.875 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.044 local terms energy: -157.175413 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -548.352379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.352379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.557003 (E_RNA) where: Base-Base interactions energy: -386.710 where: short stacking energy: -155.059 Base-Backbone interact. energy: -0.002 local terms energy: -161.845384 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -50.987 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: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -534.969643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.969643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.228485 (E_RNA) where: Base-Base interactions energy: -385.216 where: short stacking energy: -155.455 Base-Backbone interact. energy: -0.348 local terms energy: -149.664983 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -46.715 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: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -527.149754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.149754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.301401 (E_RNA) where: Base-Base interactions energy: -380.682 where: short stacking energy: -146.427 Base-Backbone interact. energy: -0.002 local terms energy: -146.617826 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -47.568 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: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -511.283510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.283510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.841430 (E_RNA) where: Base-Base interactions energy: -365.251 where: short stacking energy: -140.842 Base-Backbone interact. energy: -0.163 local terms energy: -146.427341 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -510.945542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.945542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.769093 (E_RNA) where: Base-Base interactions energy: -364.638 where: short stacking energy: -145.435 Base-Backbone interact. energy: -0.295 local terms energy: -146.836097 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -502.743974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.743974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.904923 (E_RNA) where: Base-Base interactions energy: -361.731 where: short stacking energy: -140.888 Base-Backbone interact. energy: -0.100 local terms energy: -141.074674 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -494.136285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.136285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.791672 (E_RNA) where: Base-Base interactions energy: -349.553 where: short stacking energy: -131.744 Base-Backbone interact. energy: -0.005 local terms energy: -145.233149 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -43.640 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: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -495.286054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.286054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.075167 (E_RNA) where: Base-Base interactions energy: -353.932 where: short stacking energy: -133.511 Base-Backbone interact. energy: -0.167 local terms energy: -141.976278 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -560.355960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.355960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.628837 (E_RNA) where: Base-Base interactions energy: -392.758 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.023 local terms energy: -167.848410 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -52.181 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: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -549.981404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.981404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.671844 (E_RNA) where: Base-Base interactions energy: -383.774 where: short stacking energy: -153.204 Base-Backbone interact. energy: -0.011 local terms energy: -166.887129 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -527.056949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.056949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.271032 (E_RNA) where: Base-Base interactions energy: -377.952 where: short stacking energy: -147.048 Base-Backbone interact. energy: -0.144 local terms energy: -152.138913 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.963 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -530.445365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.445365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.752653 (E_RNA) where: Base-Base interactions energy: -374.238 where: short stacking energy: -146.551 Base-Backbone interact. energy: -0.005 local terms energy: -156.509474 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -522.356568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.356568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.626148 (E_RNA) where: Base-Base interactions energy: -378.071 where: short stacking energy: -147.672 Base-Backbone interact. energy: -0.012 local terms energy: -144.997770 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -527.299989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.299989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.374042 (E_RNA) where: Base-Base interactions energy: -374.891 where: short stacking energy: -144.309 Base-Backbone interact. energy: -0.001 local terms energy: -152.482309 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -45.942 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: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -508.083015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.083015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.577363 (E_RNA) where: Base-Base interactions energy: -359.341 where: short stacking energy: -140.691 Base-Backbone interact. energy: -0.025 local terms energy: -149.210849 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -47.202 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: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -500.485384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.485384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.740246 (E_RNA) where: Base-Base interactions energy: -361.773 where: short stacking energy: -142.576 Base-Backbone interact. energy: -0.269 local terms energy: -138.853816 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -498.705604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.705604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.947614 (E_RNA) where: Base-Base interactions energy: -352.064 where: short stacking energy: -137.998 Base-Backbone interact. energy: -0.049 local terms energy: -146.834845 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -48.178 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: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -486.601921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.601921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.073815 (E_RNA) where: Base-Base interactions energy: -358.311 where: short stacking energy: -137.508 Base-Backbone interact. energy: 0.923 local terms energy: -129.685981 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -45.074 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: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -558.153087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.153087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.434885 (E_RNA) where: Base-Base interactions energy: -390.944 where: short stacking energy: -154.314 Base-Backbone interact. energy: -0.001 local terms energy: -167.489995 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -556.349913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.349913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.848212 (E_RNA) where: Base-Base interactions energy: -395.757 where: short stacking energy: -154.803 Base-Backbone interact. energy: -0.166 local terms energy: -160.925725 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -547.637775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.637775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.945485 (E_RNA) where: Base-Base interactions energy: -382.606 where: short stacking energy: -156.951 Base-Backbone interact. energy: -0.004 local terms energy: -165.335406 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -49.775 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: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -529.793292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.793292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.975599 (E_RNA) where: Base-Base interactions energy: -382.390 where: short stacking energy: -152.919 Base-Backbone interact. energy: -0.261 local terms energy: -147.324864 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -48.494 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: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -529.039092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.039092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.558533 (E_RNA) where: Base-Base interactions energy: -384.022 where: short stacking energy: -155.644 Base-Backbone interact. energy: -0.261 local terms energy: -145.275781 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -513.652172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.652172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.897124 (E_RNA) where: Base-Base interactions energy: -359.984 where: short stacking energy: -136.060 Base-Backbone interact. energy: -0.097 local terms energy: -153.816302 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -43.190 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: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -503.869773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.869773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.555288 (E_RNA) where: Base-Base interactions energy: -359.079 where: short stacking energy: -137.115 Base-Backbone interact. energy: -0.002 local terms energy: -145.996688 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -503.815752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.815752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.922206 (E_RNA) where: Base-Base interactions energy: -371.782 where: short stacking energy: -143.836 Base-Backbone interact. energy: -0.001 local terms energy: -132.341952 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -505.738928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.738928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.785533 (E_RNA) where: Base-Base interactions energy: -358.625 where: short stacking energy: -143.845 Base-Backbone interact. energy: -0.030 local terms energy: -148.130934 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -466.285466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.285466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.433765 (E_RNA) where: Base-Base interactions energy: -337.790 where: short stacking energy: -122.244 Base-Backbone interact. energy: -0.203 local terms energy: -131.440573 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -561.954253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.954253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.156348 (E_RNA) where: Base-Base interactions energy: -401.573 where: short stacking energy: -160.583 Base-Backbone interact. energy: -0.039 local terms energy: -160.544925 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -552.262461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.262461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.387077 (E_RNA) where: Base-Base interactions energy: -395.275 where: short stacking energy: -154.753 Base-Backbone interact. energy: -0.042 local terms energy: -157.070492 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -49.869 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: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -551.110674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.110674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.410237 (E_RNA) where: Base-Base interactions energy: -392.447 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.002 local terms energy: -158.961523 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -50.438 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: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -531.308016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.308016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.496557 (E_RNA) where: Base-Base interactions energy: -385.836 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.001 local terms energy: -145.659416 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -48.084 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: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -529.702346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.702346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.779732 (E_RNA) where: Base-Base interactions energy: -381.522 where: short stacking energy: -149.610 Base-Backbone interact. energy: -0.291 local terms energy: -148.824330 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.077 (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: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -526.390543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.390543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.595400 (E_RNA) where: Base-Base interactions energy: -379.620 where: short stacking energy: -153.875 Base-Backbone interact. energy: -0.004 local terms energy: -146.971595 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -497.821213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.821213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.077285 (E_RNA) where: Base-Base interactions energy: -368.133 where: short stacking energy: -142.228 Base-Backbone interact. energy: -0.004 local terms energy: -129.940101 where: bonds (distance) C4'-P energy: -9.888 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -45.628 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: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -503.510898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.510898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.735967 (E_RNA) where: Base-Base interactions energy: -366.361 where: short stacking energy: -142.720 Base-Backbone interact. energy: -0.013 local terms energy: -137.362251 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -494.224114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.224114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.382715 (E_RNA) where: Base-Base interactions energy: -355.198 where: short stacking energy: -134.412 Base-Backbone interact. energy: -0.001 local terms energy: -139.183711 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -44.033 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: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -467.614801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.614801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.358039 (E_RNA) where: Base-Base interactions energy: -353.979 where: short stacking energy: -132.529 Base-Backbone interact. energy: 1.801 local terms energy: -120.180699 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -565.443207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.443207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.687134 (E_RNA) where: Base-Base interactions energy: -398.674 where: short stacking energy: -160.800 Base-Backbone interact. energy: -0.004 local terms energy: -167.009988 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -53.193 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: 172 Temperature: 0.950000 Total energy: -552.350559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.350559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.416483 (E_RNA) where: Base-Base interactions energy: -401.023 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.002 local terms energy: -151.391630 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -51.236 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: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -535.270080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.270080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.471187 (E_RNA) where: Base-Base interactions energy: -376.376 where: short stacking energy: -148.797 Base-Backbone interact. energy: -0.073 local terms energy: -159.022188 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -45.427 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: 172 Temperature: 1.050000 Total energy: -539.172433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.172433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.417437 (E_RNA) where: Base-Base interactions energy: -388.679 where: short stacking energy: -154.532 Base-Backbone interact. energy: -0.003 local terms energy: -150.735292 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -49.147 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: 172 Temperature: 1.100000 Total energy: -535.078624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.078624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.480922 (E_RNA) where: Base-Base interactions energy: -383.428 where: short stacking energy: -150.362 Base-Backbone interact. energy: 0.223 local terms energy: -153.953242 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -530.865238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.865238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.037335 (E_RNA) where: Base-Base interactions energy: -377.177 where: short stacking energy: -152.849 Base-Backbone interact. energy: -0.103 local terms energy: -153.798561 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -516.722760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.722760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.255803 (E_RNA) where: Base-Base interactions energy: -375.595 where: short stacking energy: -152.365 Base-Backbone interact. energy: -0.001 local terms energy: -141.659613 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -49.464 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: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -503.378255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.378255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.683867 (E_RNA) where: Base-Base interactions energy: -361.598 where: short stacking energy: -141.193 Base-Backbone interact. energy: -0.480 local terms energy: -141.606140 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -495.125754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.125754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.214041 (E_RNA) where: Base-Base interactions energy: -365.795 where: short stacking energy: -140.954 Base-Backbone interact. energy: 1.007 local terms energy: -131.426161 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -44.629 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: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -444.776513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.776513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.126227 (E_RNA) where: Base-Base interactions energy: -333.810 where: short stacking energy: -129.770 Base-Backbone interact. energy: 0.350 local terms energy: -118.666358 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 7.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -560.672728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.672728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.752090 (E_RNA) where: Base-Base interactions energy: -393.412 where: short stacking energy: -158.659 Base-Backbone interact. energy: -0.041 local terms energy: -167.299164 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -51.918 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: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -539.401152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.401152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.860396 (E_RNA) where: Base-Base interactions energy: -377.120 where: short stacking energy: -147.262 Base-Backbone interact. energy: -0.085 local terms energy: -162.655245 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -50.627 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: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -553.993334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.993334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.141910 (E_RNA) where: Base-Base interactions energy: -391.926 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.123 local terms energy: -162.093141 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -48.120 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: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -537.492130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.492130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.594398 (E_RNA) where: Base-Base interactions energy: -383.829 where: short stacking energy: -146.141 Base-Backbone interact. energy: -0.168 local terms energy: -154.018684 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -518.249989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.249989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.013212 (E_RNA) where: Base-Base interactions energy: -375.176 where: short stacking energy: -143.887 Base-Backbone interact. energy: -0.117 local terms energy: -143.720187 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -517.375127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.375127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.542397 (E_RNA) where: Base-Base interactions energy: -373.130 where: short stacking energy: -147.108 Base-Backbone interact. energy: -0.103 local terms energy: -144.309157 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -46.290 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: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -506.791604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.791604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.528412 (E_RNA) where: Base-Base interactions energy: -367.522 where: short stacking energy: -145.278 Base-Backbone interact. energy: -0.893 local terms energy: -139.113939 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -43.097 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: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -494.159841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.159841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.228078 (E_RNA) where: Base-Base interactions energy: -364.954 where: short stacking energy: -143.233 Base-Backbone interact. energy: -0.141 local terms energy: -130.151357 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -44.807 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -505.541922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.541922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.219301 (E_RNA) where: Base-Base interactions energy: -368.271 where: short stacking energy: -147.301 Base-Backbone interact. energy: 0.144 local terms energy: -138.092872 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -44.503 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -463.982463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.982463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.249546 (E_RNA) where: Base-Base interactions energy: -333.679 where: short stacking energy: -131.575 Base-Backbone interact. energy: -0.061 local terms energy: -131.509639 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -544.715014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.715014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.127930 (E_RNA) where: Base-Base interactions energy: -386.821 where: short stacking energy: -151.255 Base-Backbone interact. energy: -0.002 local terms energy: -158.304982 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -557.130538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.130538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.387500 (E_RNA) where: Base-Base interactions energy: -396.283 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.017 local terms energy: -161.087306 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -542.899990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.899990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.097344 (E_RNA) where: Base-Base interactions energy: -389.120 where: short stacking energy: -156.007 Base-Backbone interact. energy: -0.000 local terms energy: -153.976607 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -47.657 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: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -538.978810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.978810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.927419 (E_RNA) where: Base-Base interactions energy: -383.146 where: short stacking energy: -154.988 Base-Backbone interact. energy: -0.005 local terms energy: -156.776705 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -50.174 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: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -542.012810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.012810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.381486 (E_RNA) where: Base-Base interactions energy: -381.289 where: short stacking energy: -149.876 Base-Backbone interact. energy: -0.001 local terms energy: -161.091630 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -48.197 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: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -520.428059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.428059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.141959 (E_RNA) where: Base-Base interactions energy: -384.015 where: short stacking energy: -143.526 Base-Backbone interact. energy: -0.029 local terms energy: -138.060816 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -503.536749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.536749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.656276 (E_RNA) where: Base-Base interactions energy: -369.363 where: short stacking energy: -137.245 Base-Backbone interact. energy: -0.388 local terms energy: -133.905318 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -43.109 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: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -495.058370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.058370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.183296 (E_RNA) where: Base-Base interactions energy: -359.247 where: short stacking energy: -129.252 Base-Backbone interact. energy: -0.011 local terms energy: -135.924796 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -42.926 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: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -495.533339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.533339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.088614 (E_RNA) where: Base-Base interactions energy: -362.719 where: short stacking energy: -133.788 Base-Backbone interact. energy: -0.141 local terms energy: -133.228878 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -485.747320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.747320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.673681 (E_RNA) where: Base-Base interactions energy: -352.687 where: short stacking energy: -139.749 Base-Backbone interact. energy: -0.554 local terms energy: -133.432203 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -43.592 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: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -543.559243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.559243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.738991 (E_RNA) where: Base-Base interactions energy: -386.581 where: short stacking energy: -151.101 Base-Backbone interact. energy: -0.001 local terms energy: -157.156972 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -45.801 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: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -551.112926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.112926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.446076 (E_RNA) where: Base-Base interactions energy: -388.380 where: short stacking energy: -154.029 Base-Backbone interact. energy: -0.127 local terms energy: -162.938805 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -544.317328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.317328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.353587 (E_RNA) where: Base-Base interactions energy: -388.439 where: short stacking energy: -151.729 Base-Backbone interact. energy: 0.309 local terms energy: -156.223484 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -534.539993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.539993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.818423 (E_RNA) where: Base-Base interactions energy: -384.610 where: short stacking energy: -154.309 Base-Backbone interact. energy: -0.015 local terms energy: -150.885933 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -531.621861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.621861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.259616 (E_RNA) where: Base-Base interactions energy: -380.118 where: short stacking energy: -155.069 Base-Backbone interact. energy: 0.623 local terms energy: -152.764770 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -46.150 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: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -516.600478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.600478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.812658 (E_RNA) where: Base-Base interactions energy: -377.158 where: short stacking energy: -149.025 Base-Backbone interact. energy: -0.001 local terms energy: -139.653375 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -48.313 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: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -499.838129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.838129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.070370 (E_RNA) where: Base-Base interactions energy: -363.708 where: short stacking energy: -147.565 Base-Backbone interact. energy: -0.017 local terms energy: -136.344895 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -47.293 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: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -510.154876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.154876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.543382 (E_RNA) where: Base-Base interactions energy: -374.283 where: short stacking energy: -152.124 Base-Backbone interact. energy: -0.003 local terms energy: -136.257157 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -48.524 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: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -499.527116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.527116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.797143 (E_RNA) where: Base-Base interactions energy: -358.686 where: short stacking energy: -142.915 Base-Backbone interact. energy: -0.019 local terms energy: -141.092012 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -49.238 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: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -488.414710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.414710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.600448 (E_RNA) where: Base-Base interactions energy: -368.564 where: short stacking energy: -147.576 Base-Backbone interact. energy: -0.021 local terms energy: -120.291672 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -42.947 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -562.803705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.803705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.155307 (E_RNA) where: Base-Base interactions energy: -397.295 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.003 local terms energy: -165.857073 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -51.760 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: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -555.212137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.212137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.550477 (E_RNA) where: Base-Base interactions energy: -399.949 where: short stacking energy: -159.761 Base-Backbone interact. energy: -0.001 local terms energy: -155.600922 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -49.169 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: 176 Temperature: 1.000000 Total energy: -538.692151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.692151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.777627 (E_RNA) where: Base-Base interactions energy: -384.923 where: short stacking energy: -139.730 Base-Backbone interact. energy: -0.217 local terms energy: -154.014303 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -545.313066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.313066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.540496 (E_RNA) where: Base-Base interactions energy: -393.691 where: short stacking energy: -157.339 Base-Backbone interact. energy: -0.578 local terms energy: -151.271862 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -50.027 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: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -522.426313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.426313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.603263 (E_RNA) where: Base-Base interactions energy: -370.670 where: short stacking energy: -144.852 Base-Backbone interact. energy: -0.189 local terms energy: -151.744851 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -523.792511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.792511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.229069 (E_RNA) where: Base-Base interactions energy: -377.713 where: short stacking energy: -144.614 Base-Backbone interact. energy: -0.023 local terms energy: -146.492172 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -516.059762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.059762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.440254 (E_RNA) where: Base-Base interactions energy: -367.175 where: short stacking energy: -149.257 Base-Backbone interact. energy: -0.052 local terms energy: -149.213204 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -49.767 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: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -499.397200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.397200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.761549 (E_RNA) where: Base-Base interactions energy: -359.988 where: short stacking energy: -140.336 Base-Backbone interact. energy: -0.007 local terms energy: -139.931164 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -485.871694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.871694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.892560 (E_RNA) where: Base-Base interactions energy: -348.946 where: short stacking energy: -130.771 Base-Backbone interact. energy: -1.113 local terms energy: -136.833874 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -41.399 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -480.285516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.285516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.937469 (E_RNA) where: Base-Base interactions energy: -344.543 where: short stacking energy: -130.816 Base-Backbone interact. energy: -0.575 local terms energy: -135.819078 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -555.121550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.121550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.288313 (E_RNA) where: Base-Base interactions energy: -394.379 where: short stacking energy: -152.392 Base-Backbone interact. energy: -0.620 local terms energy: -160.530165 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -546.178928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.178928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.408546 (E_RNA) where: Base-Base interactions energy: -392.269 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.003 local terms energy: -154.137255 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -48.261 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: 177 Temperature: 1.000000 Total energy: -535.931274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.931274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.071747 (E_RNA) where: Base-Base interactions energy: -378.698 where: short stacking energy: -145.353 Base-Backbone interact. energy: -0.002 local terms energy: -157.559586 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -45.420 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -544.277443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.277443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.392012 (E_RNA) where: Base-Base interactions energy: -390.520 where: short stacking energy: -152.325 Base-Backbone interact. energy: -0.032 local terms energy: -153.840227 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -524.371901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.371901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.056772 (E_RNA) where: Base-Base interactions energy: -376.185 where: short stacking energy: -150.937 Base-Backbone interact. energy: -0.013 local terms energy: -148.858703 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -530.724064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.724064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.940726 (E_RNA) where: Base-Base interactions energy: -382.563 where: short stacking energy: -148.005 Base-Backbone interact. energy: -0.004 local terms energy: -148.373985 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -47.040 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: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -511.497572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.497572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.742271 (E_RNA) where: Base-Base interactions energy: -361.416 where: short stacking energy: -140.024 Base-Backbone interact. energy: -0.100 local terms energy: -151.530243 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -507.210909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.210909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.629268 (E_RNA) where: Base-Base interactions energy: -362.070 where: short stacking energy: -139.516 Base-Backbone interact. energy: -0.061 local terms energy: -145.660881 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -497.218457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.218457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.190779 (E_RNA) where: Base-Base interactions energy: -366.259 where: short stacking energy: -144.948 Base-Backbone interact. energy: -0.041 local terms energy: -131.890965 where: bonds (distance) C4'-P energy: -10.859 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -476.370872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.370872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.748585 (E_RNA) where: Base-Base interactions energy: -349.188 where: short stacking energy: -137.431 Base-Backbone interact. energy: -0.010 local terms energy: -131.157261 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.606 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -557.836168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.836168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.988528 (E_RNA) where: Base-Base interactions energy: -395.034 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.006 local terms energy: -162.948752 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -546.315500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.315500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.758285 (E_RNA) where: Base-Base interactions energy: -386.208 where: short stacking energy: -150.044 Base-Backbone interact. energy: -0.080 local terms energy: -160.470917 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -555.758498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.758498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.262493 (E_RNA) where: Base-Base interactions energy: -389.204 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.239 local terms energy: -166.820057 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -51.023 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: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -526.173921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.173921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.760287 (E_RNA) where: Base-Base interactions energy: -380.487 where: short stacking energy: -154.888 Base-Backbone interact. energy: -0.241 local terms energy: -146.210884 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -518.305505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.305505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.710786 (E_RNA) where: Base-Base interactions energy: -373.001 where: short stacking energy: -143.563 Base-Backbone interact. energy: -0.179 local terms energy: -145.530396 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -46.460 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: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -518.870235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.870235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.040215 (E_RNA) where: Base-Base interactions energy: -370.254 where: short stacking energy: -138.681 Base-Backbone interact. energy: -0.280 local terms energy: -148.506220 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -44.528 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: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -516.308054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.308054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.616262 (E_RNA) where: Base-Base interactions energy: -381.512 where: short stacking energy: -141.241 Base-Backbone interact. energy: -0.005 local terms energy: -137.064261 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.964 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -508.330285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.330285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.803036 (E_RNA) where: Base-Base interactions energy: -362.361 where: short stacking energy: -142.576 Base-Backbone interact. energy: -0.003 local terms energy: -147.944200 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -492.477212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.477212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.752779 (E_RNA) where: Base-Base interactions energy: -364.817 where: short stacking energy: -141.041 Base-Backbone interact. energy: -0.281 local terms energy: -127.653957 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -491.326700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.326700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.522719 (E_RNA) where: Base-Base interactions energy: -358.543 where: short stacking energy: -133.713 Base-Backbone interact. energy: -0.139 local terms energy: -133.580583 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -566.770274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.770274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.009848 (E_RNA) where: Base-Base interactions energy: -396.598 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.005 local terms energy: -170.406615 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -50.394 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: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -549.062824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.062824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.360276 (E_RNA) where: Base-Base interactions energy: -393.847 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.001 local terms energy: -155.512128 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -553.201830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.201830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.549195 (E_RNA) where: Base-Base interactions energy: -389.054 where: short stacking energy: -155.817 Base-Backbone interact. energy: -0.001 local terms energy: -164.927335 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -524.320735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.320735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.501745 (E_RNA) where: Base-Base interactions energy: -372.319 where: short stacking energy: -138.253 Base-Backbone interact. energy: -0.001 local terms energy: -152.181847 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -45.365 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: 179 Temperature: 1.100000 Total energy: -535.804315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.804315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.421333 (E_RNA) where: Base-Base interactions energy: -396.191 where: short stacking energy: -161.344 Base-Backbone interact. energy: -0.009 local terms energy: -140.304609 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -523.317738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.317738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.993925 (E_RNA) where: Base-Base interactions energy: -375.840 where: short stacking energy: -148.227 Base-Backbone interact. energy: -0.002 local terms energy: -148.151489 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -506.287585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.287585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.706619 (E_RNA) where: Base-Base interactions energy: -358.750 where: short stacking energy: -138.275 Base-Backbone interact. energy: -0.078 local terms energy: -149.378111 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -509.845462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.845462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.998693 (E_RNA) where: Base-Base interactions energy: -360.361 where: short stacking energy: -136.305 Base-Backbone interact. energy: -0.008 local terms energy: -149.695128 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -496.529513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.529513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.966271 (E_RNA) where: Base-Base interactions energy: -362.768 where: short stacking energy: -134.870 Base-Backbone interact. energy: -0.105 local terms energy: -134.093579 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -492.993784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.993784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.645495 (E_RNA) where: Base-Base interactions energy: -360.161 where: short stacking energy: -138.994 Base-Backbone interact. energy: -0.075 local terms energy: -133.410160 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -555.330982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.330982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.496019 (E_RNA) where: Base-Base interactions energy: -400.499 where: short stacking energy: -156.162 Base-Backbone interact. energy: -0.238 local terms energy: -154.758366 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -48.076 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: 180 Temperature: 0.950000 Total energy: -548.797898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.797898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.507285 (E_RNA) where: Base-Base interactions energy: -391.964 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.001 local terms energy: -157.541993 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -540.715752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.715752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.798995 (E_RNA) where: Base-Base interactions energy: -379.755 where: short stacking energy: -149.182 Base-Backbone interact. energy: -0.001 local terms energy: -161.043744 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -49.490 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: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -538.881782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.881782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.040362 (E_RNA) where: Base-Base interactions energy: -381.739 where: short stacking energy: -151.223 Base-Backbone interact. energy: -0.002 local terms energy: -157.299704 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -46.530 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: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -529.102526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.102526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.413255 (E_RNA) where: Base-Base interactions energy: -374.516 where: short stacking energy: -142.896 Base-Backbone interact. energy: -0.082 local terms energy: -154.815173 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -48.353 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: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -532.917011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.917011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.337610 (E_RNA) where: Base-Base interactions energy: -382.104 where: short stacking energy: -151.321 Base-Backbone interact. energy: -0.248 local terms energy: -151.621842 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -504.751058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.751058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.979788 (E_RNA) where: Base-Base interactions energy: -360.227 where: short stacking energy: -138.607 Base-Backbone interact. energy: -0.001 local terms energy: -144.944018 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -495.349733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.349733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.909914 (E_RNA) where: Base-Base interactions energy: -343.769 where: short stacking energy: -134.801 Base-Backbone interact. energy: -0.041 local terms energy: -152.100049 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -44.847 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: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -485.834140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.834140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.448662 (E_RNA) where: Base-Base interactions energy: -354.318 where: short stacking energy: -133.917 Base-Backbone interact. energy: -0.012 local terms energy: -132.117775 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -8.742 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -482.827982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.827982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.444076 (E_RNA) where: Base-Base interactions energy: -345.117 where: short stacking energy: -130.924 Base-Backbone interact. energy: -0.003 local terms energy: -138.323895 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -43.349 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: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -564.545762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.545762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.091190 (E_RNA) where: Base-Base interactions energy: -402.206 where: short stacking energy: -158.451 Base-Backbone interact. energy: -0.125 local terms energy: -162.759526 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -555.016362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.016362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.494918 (E_RNA) where: Base-Base interactions energy: -397.972 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.094 local terms energy: -157.429060 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -548.927074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.927074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.185192 (E_RNA) where: Base-Base interactions energy: -390.676 where: short stacking energy: -162.557 Base-Backbone interact. energy: -0.161 local terms energy: -158.348368 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -47.449 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: 181 Temperature: 1.050000 Total energy: -524.267010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.267010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.447835 (E_RNA) where: Base-Base interactions energy: -375.859 where: short stacking energy: -148.769 Base-Backbone interact. energy: -0.215 local terms energy: -148.374043 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -44.112 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: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -534.450842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.450842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.572046 (E_RNA) where: Base-Base interactions energy: -383.872 where: short stacking energy: -151.834 Base-Backbone interact. energy: -0.001 local terms energy: -150.698802 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -50.484 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: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -530.097684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.097684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.282314 (E_RNA) where: Base-Base interactions energy: -376.543 where: short stacking energy: -146.297 Base-Backbone interact. energy: -0.001 local terms energy: -153.737922 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -46.688 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: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -510.403069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.403069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.746199 (E_RNA) where: Base-Base interactions energy: -373.850 where: short stacking energy: -147.346 Base-Backbone interact. energy: -0.190 local terms energy: -136.706070 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -45.899 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: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -516.254137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.254137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.419347 (E_RNA) where: Base-Base interactions energy: -367.474 where: short stacking energy: -136.213 Base-Backbone interact. energy: -0.004 local terms energy: -148.942091 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -46.367 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: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -499.419052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.419052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.771710 (E_RNA) where: Base-Base interactions energy: -367.841 where: short stacking energy: -144.702 Base-Backbone interact. energy: -0.007 local terms energy: -132.048349 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -491.497611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.497611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.113985 (E_RNA) where: Base-Base interactions energy: -363.365 where: short stacking energy: -135.604 Base-Backbone interact. energy: -0.148 local terms energy: -128.601131 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -44.048 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: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -566.173144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.173144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.192419 (E_RNA) where: Base-Base interactions energy: -406.918 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.000 local terms energy: -159.274396 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -557.267368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.267368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.491527 (E_RNA) where: Base-Base interactions energy: -400.471 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.082 local terms energy: -156.938334 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -538.102825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.102825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.679565 (E_RNA) where: Base-Base interactions energy: -382.422 where: short stacking energy: -152.951 Base-Backbone interact. energy: 0.039 local terms energy: -156.296933 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -47.087 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: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -535.661452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.661452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.861938 (E_RNA) where: Base-Base interactions energy: -374.553 where: short stacking energy: -143.684 Base-Backbone interact. energy: -0.206 local terms energy: -161.102926 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -525.314620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.314620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.643741 (E_RNA) where: Base-Base interactions energy: -377.478 where: short stacking energy: -145.454 Base-Backbone interact. energy: -0.010 local terms energy: -148.156145 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -516.125570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.125570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.479029 (E_RNA) where: Base-Base interactions energy: -375.694 where: short stacking energy: -145.460 Base-Backbone interact. energy: -0.011 local terms energy: -140.774021 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -47.089 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: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -511.898881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.898881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.465018 (E_RNA) where: Base-Base interactions energy: -371.822 where: short stacking energy: -149.278 Base-Backbone interact. energy: -0.009 local terms energy: -142.587890 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -503.419759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.419759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.567463 (E_RNA) where: Base-Base interactions energy: -368.224 where: short stacking energy: -140.989 Base-Backbone interact. energy: -0.297 local terms energy: -135.046190 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -44.209 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: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -498.340480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.340480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.354901 (E_RNA) where: Base-Base interactions energy: -365.612 where: short stacking energy: -142.777 Base-Backbone interact. energy: -0.056 local terms energy: -133.686411 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -481.347258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.347258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.946162 (E_RNA) where: Base-Base interactions energy: -361.610 where: short stacking energy: -148.392 Base-Backbone interact. energy: -0.147 local terms energy: -120.189153 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -42.056 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: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -562.163413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.163413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.335876 (E_RNA) where: Base-Base interactions energy: -404.415 where: short stacking energy: -156.000 Base-Backbone interact. energy: -0.239 local terms energy: -157.681829 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -47.826 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: 183 Temperature: 0.950000 Total energy: -543.014759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.014759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.155069 (E_RNA) where: Base-Base interactions energy: -389.010 where: short stacking energy: -152.214 Base-Backbone interact. energy: -0.001 local terms energy: -154.274557 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -540.021136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.021136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.230595 (E_RNA) where: Base-Base interactions energy: -381.051 where: short stacking energy: -153.293 Base-Backbone interact. energy: -0.576 local terms energy: -158.604152 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -521.055537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.055537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.298770 (E_RNA) where: Base-Base interactions energy: -376.373 where: short stacking energy: -151.159 Base-Backbone interact. energy: 0.403 local terms energy: -145.328587 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -47.564 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: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -522.591548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.591548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.877077 (E_RNA) where: Base-Base interactions energy: -384.891 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.002 local terms energy: -138.659051 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -528.599914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.599914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.839543 (E_RNA) where: Base-Base interactions energy: -369.935 where: short stacking energy: -145.334 Base-Backbone interact. energy: -0.002 local terms energy: -160.261260 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -502.404460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.404460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.586275 (E_RNA) where: Base-Base interactions energy: -370.735 where: short stacking energy: -141.533 Base-Backbone interact. energy: -0.006 local terms energy: -132.032074 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -519.824447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.824447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.099674 (E_RNA) where: Base-Base interactions energy: -378.942 where: short stacking energy: -150.800 Base-Backbone interact. energy: -0.188 local terms energy: -140.969589 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -496.001795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.001795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.632741 (E_RNA) where: Base-Base interactions energy: -349.539 where: short stacking energy: -135.761 Base-Backbone interact. energy: -0.051 local terms energy: -148.376323 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -496.823069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.823069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.514393 (E_RNA) where: Base-Base interactions energy: -354.693 where: short stacking energy: -134.182 Base-Backbone interact. energy: -0.002 local terms energy: -142.819618 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -46.936 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: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -558.927375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.927375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.054911 (E_RNA) where: Base-Base interactions energy: -388.009 where: short stacking energy: -155.170 Base-Backbone interact. energy: -0.035 local terms energy: -171.011393 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -548.936030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.936030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.094999 (E_RNA) where: Base-Base interactions energy: -390.994 where: short stacking energy: -154.459 Base-Backbone interact. energy: -0.042 local terms energy: -158.059285 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -45.949 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: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -538.260751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.260751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.443302 (E_RNA) where: Base-Base interactions energy: -376.561 where: short stacking energy: -147.192 Base-Backbone interact. energy: -0.005 local terms energy: -161.877293 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -535.893744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.893744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.204861 (E_RNA) where: Base-Base interactions energy: -375.041 where: short stacking energy: -143.143 Base-Backbone interact. energy: -0.006 local terms energy: -161.157913 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -46.553 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: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -521.070361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.070361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.413913 (E_RNA) where: Base-Base interactions energy: -376.129 where: short stacking energy: -144.138 Base-Backbone interact. energy: -0.010 local terms energy: -145.275385 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -48.117 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: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -527.955225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.955225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.144861 (E_RNA) where: Base-Base interactions energy: -379.353 where: short stacking energy: -148.744 Base-Backbone interact. energy: -0.158 local terms energy: -148.640417 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -504.683686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.683686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.105106 (E_RNA) where: Base-Base interactions energy: -361.928 where: short stacking energy: -143.374 Base-Backbone interact. energy: 0.317 local terms energy: -143.494218 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -46.163 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: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -505.348815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.348815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.779202 (E_RNA) where: Base-Base interactions energy: -359.039 where: short stacking energy: -140.752 Base-Backbone interact. energy: -0.001 local terms energy: -146.739044 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -45.216 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: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -495.397405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.397405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.747081 (E_RNA) where: Base-Base interactions energy: -358.984 where: short stacking energy: -138.072 Base-Backbone interact. energy: -0.253 local terms energy: -136.510160 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -493.891808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.891808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.547587 (E_RNA) where: Base-Base interactions energy: -357.554 where: short stacking energy: -136.710 Base-Backbone interact. energy: -0.200 local terms energy: -136.793682 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -41.872 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: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -558.302411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.302411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.316748 (E_RNA) where: Base-Base interactions energy: -386.323 where: short stacking energy: -148.787 Base-Backbone interact. energy: -0.001 local terms energy: -172.809293 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -544.542001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.542001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.647935 (E_RNA) where: Base-Base interactions energy: -385.015 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.005 local terms energy: -159.627849 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -47.461 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: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -543.507288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.507288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.649982 (E_RNA) where: Base-Base interactions energy: -379.068 where: short stacking energy: -152.982 Base-Backbone interact. energy: -0.009 local terms energy: -164.572950 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -49.391 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: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -536.288397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.288397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.525038 (E_RNA) where: Base-Base interactions energy: -383.396 where: short stacking energy: -146.361 Base-Backbone interact. energy: -0.006 local terms energy: -153.123436 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -45.288 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: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -524.089486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.089486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.282848 (E_RNA) where: Base-Base interactions energy: -371.873 where: short stacking energy: -149.568 Base-Backbone interact. energy: -0.126 local terms energy: -152.284660 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -43.822 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: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -519.913336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.913336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.139682 (E_RNA) where: Base-Base interactions energy: -378.051 where: short stacking energy: -150.041 Base-Backbone interact. energy: -0.001 local terms energy: -143.335744 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 0.226 (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: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -519.600188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.600188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.943036 (E_RNA) where: Base-Base interactions energy: -376.946 where: short stacking energy: -148.839 Base-Backbone interact. energy: -0.001 local terms energy: -142.995917 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -47.655 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: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -510.917788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.917788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.120824 (E_RNA) where: Base-Base interactions energy: -369.786 where: short stacking energy: -139.927 Base-Backbone interact. energy: 1.245 local terms energy: -142.580084 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -43.694 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: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -504.147667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.147667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.544380 (E_RNA) where: Base-Base interactions energy: -366.501 where: short stacking energy: -132.364 Base-Backbone interact. energy: -0.004 local terms energy: -138.040006 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -41.773 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: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -481.791688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.791688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.869209 (E_RNA) where: Base-Base interactions energy: -333.844 where: short stacking energy: -125.689 Base-Backbone interact. energy: -0.028 local terms energy: -148.997840 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -556.245740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.245740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.479332 (E_RNA) where: Base-Base interactions energy: -393.805 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.000 local terms energy: -162.673793 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -49.454 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: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -551.081477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.081477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.268066 (E_RNA) where: Base-Base interactions energy: -395.967 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.001 local terms energy: -155.299669 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -49.053 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: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -549.168527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.168527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.330540 (E_RNA) where: Base-Base interactions energy: -401.340 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.023 local terms energy: -147.968050 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -539.024062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.024062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.405320 (E_RNA) where: Base-Base interactions energy: -387.010 where: short stacking energy: -152.150 Base-Backbone interact. energy: -0.042 local terms energy: -152.353374 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.638 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: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -536.260486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.260486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.337094 (E_RNA) where: Base-Base interactions energy: -383.168 where: short stacking energy: -147.338 Base-Backbone interact. energy: -0.001 local terms energy: -155.047935 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -521.115395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.115395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.459614 (E_RNA) where: Base-Base interactions energy: -375.376 where: short stacking energy: -145.499 Base-Backbone interact. energy: -0.001 local terms energy: -146.083093 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -46.129 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: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -505.313775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.313775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.656000 (E_RNA) where: Base-Base interactions energy: -354.665 where: short stacking energy: -131.975 Base-Backbone interact. energy: -0.067 local terms energy: -150.923384 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -45.152 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: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -493.443606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.443606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.970527 (E_RNA) where: Base-Base interactions energy: -369.555 where: short stacking energy: -139.780 Base-Backbone interact. energy: -0.052 local terms energy: -124.363540 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -499.656384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.656384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.442844 (E_RNA) where: Base-Base interactions energy: -355.715 where: short stacking energy: -134.068 Base-Backbone interact. energy: -0.053 local terms energy: -144.674827 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -47.597 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: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -482.359061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.359061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.109705 (E_RNA) where: Base-Base interactions energy: -362.372 where: short stacking energy: -139.726 Base-Backbone interact. energy: -0.037 local terms energy: -124.499118 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.799 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -560.030504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.030504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.267334 (E_RNA) where: Base-Base interactions energy: -397.693 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.016 local terms energy: -162.558765 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -47.805 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: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -551.099712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.099712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.534959 (E_RNA) where: Base-Base interactions energy: -400.368 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.010 local terms energy: -151.156628 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -49.296 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: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -549.308785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.308785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.620971 (E_RNA) where: Base-Base interactions energy: -390.410 where: short stacking energy: -155.586 Base-Backbone interact. energy: -0.001 local terms energy: -159.210105 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -536.400237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.400237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.000498 (E_RNA) where: Base-Base interactions energy: -385.579 where: short stacking energy: -150.763 Base-Backbone interact. energy: -0.004 local terms energy: -151.417669 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -522.317141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.317141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.670985 (E_RNA) where: Base-Base interactions energy: -369.132 where: short stacking energy: -138.847 Base-Backbone interact. energy: -0.277 local terms energy: -153.742824 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -520.075134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.075134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.786445 (E_RNA) where: Base-Base interactions energy: -366.645 where: short stacking energy: -147.444 Base-Backbone interact. energy: -0.002 local terms energy: -154.139772 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -511.654698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.654698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.408897 (E_RNA) where: Base-Base interactions energy: -363.895 where: short stacking energy: -142.190 Base-Backbone interact. energy: -0.001 local terms energy: -148.513633 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -500.522158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.522158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.163154 (E_RNA) where: Base-Base interactions energy: -360.820 where: short stacking energy: -140.572 Base-Backbone interact. energy: -0.006 local terms energy: -140.337046 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -469.233773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.233773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.972589 (E_RNA) where: Base-Base interactions energy: -343.948 where: short stacking energy: -120.001 Base-Backbone interact. energy: -0.161 local terms energy: -125.863791 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -37.193 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: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -458.059090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.059090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.730832 (E_RNA) where: Base-Base interactions energy: -350.755 where: short stacking energy: -130.872 Base-Backbone interact. energy: -0.300 local terms energy: -109.470634 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -568.085790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.085790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.090139 (E_RNA) where: Base-Base interactions energy: -400.163 where: short stacking energy: -160.407 Base-Backbone interact. energy: -0.003 local terms energy: -167.924721 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -554.793394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.793394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.814506 (E_RNA) where: Base-Base interactions energy: -397.617 where: short stacking energy: -154.600 Base-Backbone interact. energy: -0.001 local terms energy: -157.196547 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -51.123 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: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -545.584527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.584527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.942627 (E_RNA) where: Base-Base interactions energy: -389.381 where: short stacking energy: -158.044 Base-Backbone interact. energy: -0.001 local terms energy: -156.560563 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -524.547856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.547856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.847811 (E_RNA) where: Base-Base interactions energy: -375.263 where: short stacking energy: -146.171 Base-Backbone interact. energy: -0.001 local terms energy: -149.584027 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -523.559981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.559981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.162475 (E_RNA) where: Base-Base interactions energy: -378.554 where: short stacking energy: -155.239 Base-Backbone interact. energy: -0.007 local terms energy: -145.601920 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -48.760 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: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -514.568679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.568679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.858229 (E_RNA) where: Base-Base interactions energy: -374.563 where: short stacking energy: -143.893 Base-Backbone interact. energy: -0.022 local terms energy: -140.964735 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -494.329347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.329347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.767115 (E_RNA) where: Base-Base interactions energy: -364.505 where: short stacking energy: -136.146 Base-Backbone interact. energy: -0.093 local terms energy: -130.169911 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -497.045631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.045631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.785924 (E_RNA) where: Base-Base interactions energy: -357.491 where: short stacking energy: -136.352 Base-Backbone interact. energy: -0.027 local terms energy: -141.874737 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -495.340418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.340418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.782280 (E_RNA) where: Base-Base interactions energy: -359.161 where: short stacking energy: -139.058 Base-Backbone interact. energy: -0.006 local terms energy: -136.615061 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -43.311 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: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -475.469858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.469858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.868109 (E_RNA) where: Base-Base interactions energy: -360.573 where: short stacking energy: -141.420 Base-Backbone interact. energy: -0.058 local terms energy: -118.945207 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.707 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -565.357037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.357037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.772053 (E_RNA) where: Base-Base interactions energy: -398.411 where: short stacking energy: -165.056 Base-Backbone interact. energy: -0.019 local terms energy: -167.342276 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -545.193841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.193841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.735537 (E_RNA) where: Base-Base interactions energy: -379.900 where: short stacking energy: -152.453 Base-Backbone interact. energy: -0.002 local terms energy: -166.018608 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -546.149642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.149642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.398675 (E_RNA) where: Base-Base interactions energy: -394.552 where: short stacking energy: -154.770 Base-Backbone interact. energy: -0.059 local terms energy: -151.787615 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -50.673 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: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -529.851900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.851900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.385562 (E_RNA) where: Base-Base interactions energy: -375.102 where: short stacking energy: -146.583 Base-Backbone interact. energy: -0.040 local terms energy: -155.244223 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -50.732 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: 189 Temperature: 1.100000 Total energy: -515.748858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.748858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.989590 (E_RNA) where: Base-Base interactions energy: -368.660 where: short stacking energy: -145.722 Base-Backbone interact. energy: -0.150 local terms energy: -147.179804 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -44.283 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: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -515.797112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.797112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.393316 (E_RNA) where: Base-Base interactions energy: -368.739 where: short stacking energy: -141.111 Base-Backbone interact. energy: 0.266 local terms energy: -149.399635 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -495.557295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.557295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.820095 (E_RNA) where: Base-Base interactions energy: -374.429 where: short stacking energy: -144.969 Base-Backbone interact. energy: -0.003 local terms energy: -121.387769 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -42.556 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: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -503.354069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.354069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.915598 (E_RNA) where: Base-Base interactions energy: -369.875 where: short stacking energy: -140.533 Base-Backbone interact. energy: 1.156 local terms energy: -135.197386 where: bonds (distance) C4'-P energy: -9.070 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -499.847654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.847654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.219822 (E_RNA) where: Base-Base interactions energy: -364.965 where: short stacking energy: -138.967 Base-Backbone interact. energy: -0.002 local terms energy: -135.253305 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -45.221 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: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -479.340812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.340812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.147628 (E_RNA) where: Base-Base interactions energy: -352.026 where: short stacking energy: -136.491 Base-Backbone interact. energy: -0.615 local terms energy: -127.507013 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -546.813630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.813630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.960388 (E_RNA) where: Base-Base interactions energy: -395.311 where: short stacking energy: -156.439 Base-Backbone interact. energy: -0.001 local terms energy: -152.270290 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -552.086125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.086125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.269914 (E_RNA) where: Base-Base interactions energy: -382.559 where: short stacking energy: -148.566 Base-Backbone interact. energy: -0.575 local terms energy: -169.135609 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -537.206444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.206444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.642079 (E_RNA) where: Base-Base interactions energy: -379.117 where: short stacking energy: -155.758 Base-Backbone interact. energy: -0.012 local terms energy: -158.512924 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -537.963817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.963817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.364947 (E_RNA) where: Base-Base interactions energy: -383.533 where: short stacking energy: -154.248 Base-Backbone interact. energy: -0.333 local terms energy: -154.498978 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -50.628 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: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -527.356519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.356519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.198960 (E_RNA) where: Base-Base interactions energy: -383.324 where: short stacking energy: -149.832 Base-Backbone interact. energy: -0.291 local terms energy: -144.584292 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -517.413371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.413371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.702797 (E_RNA) where: Base-Base interactions energy: -371.126 where: short stacking energy: -143.019 Base-Backbone interact. energy: -0.137 local terms energy: -146.439717 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -506.124611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.124611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.945773 (E_RNA) where: Base-Base interactions energy: -356.258 where: short stacking energy: -147.847 Base-Backbone interact. energy: -0.272 local terms energy: -150.431781 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -503.515233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.515233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.796470 (E_RNA) where: Base-Base interactions energy: -367.681 where: short stacking energy: -145.237 Base-Backbone interact. energy: 0.411 local terms energy: -136.527288 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -42.735 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: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -497.504180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.504180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.905897 (E_RNA) where: Base-Base interactions energy: -356.863 where: short stacking energy: -139.222 Base-Backbone interact. energy: -0.002 local terms energy: -141.040985 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -44.595 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: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -492.712557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.712557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.407961 (E_RNA) where: Base-Base interactions energy: -343.661 where: short stacking energy: -138.313 Base-Backbone interact. energy: -0.127 local terms energy: -149.620093 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -44.657 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: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -556.376046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.376046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.646834 (E_RNA) where: Base-Base interactions energy: -400.108 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.005 local terms energy: -157.074871 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -553.075876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.075876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.782964 (E_RNA) where: Base-Base interactions energy: -391.387 where: short stacking energy: -152.935 Base-Backbone interact. energy: -0.001 local terms energy: -162.395141 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -549.050948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.050948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.266198 (E_RNA) where: Base-Base interactions energy: -387.413 where: short stacking energy: -155.082 Base-Backbone interact. energy: -0.005 local terms energy: -161.848256 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -49.453 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: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -531.374975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.374975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.715113 (E_RNA) where: Base-Base interactions energy: -381.278 where: short stacking energy: -150.295 Base-Backbone interact. energy: -0.263 local terms energy: -150.174203 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -533.608871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.608871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.991503 (E_RNA) where: Base-Base interactions energy: -391.348 where: short stacking energy: -156.605 Base-Backbone interact. energy: -0.001 local terms energy: -142.642494 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -48.603 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: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -522.292786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.292786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.442392 (E_RNA) where: Base-Base interactions energy: -371.592 where: short stacking energy: -140.838 Base-Backbone interact. energy: -0.003 local terms energy: -150.847423 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -514.500134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.500134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.069631 (E_RNA) where: Base-Base interactions energy: -382.739 where: short stacking energy: -150.315 Base-Backbone interact. energy: 0.550 local terms energy: -134.367595 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -496.062807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.062807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.658947 (E_RNA) where: Base-Base interactions energy: -355.858 where: short stacking energy: -133.120 Base-Backbone interact. energy: -0.577 local terms energy: -140.223391 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -48.392 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: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -509.122571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.122571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.378283 (E_RNA) where: Base-Base interactions energy: -369.947 where: short stacking energy: -137.097 Base-Backbone interact. energy: -0.012 local terms energy: -139.418937 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -43.892 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: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -483.849117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.849117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.072988 (E_RNA) where: Base-Base interactions energy: -363.829 where: short stacking energy: -140.900 Base-Backbone interact. energy: -0.103 local terms energy: -120.141046 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -566.160448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.160448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.552995 (E_RNA) where: Base-Base interactions energy: -397.592 where: short stacking energy: -160.987 Base-Backbone interact. energy: -0.001 local terms energy: -168.960051 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -52.550 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -548.948230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.948230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.151614 (E_RNA) where: Base-Base interactions energy: -392.259 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.012 local terms energy: -158.835428 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -532.365276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.365276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.814048 (E_RNA) where: Base-Base interactions energy: -377.293 where: short stacking energy: -154.244 Base-Backbone interact. energy: -0.026 local terms energy: -155.495072 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -48.015 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: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -516.143411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.143411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.406134 (E_RNA) where: Base-Base interactions energy: -374.789 where: short stacking energy: -144.176 Base-Backbone interact. energy: 0.235 local terms energy: -141.852252 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -42.157 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: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -525.084889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.084889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.723634 (E_RNA) where: Base-Base interactions energy: -372.752 where: short stacking energy: -146.457 Base-Backbone interact. energy: -0.002 local terms energy: -152.970008 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -44.702 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: 192 Temperature: 1.150000 Total energy: -520.216807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.216807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.385874 (E_RNA) where: Base-Base interactions energy: -377.687 where: short stacking energy: -147.587 Base-Backbone interact. energy: -0.001 local terms energy: -142.698049 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -44.533 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: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -515.635832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.635832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.931802 (E_RNA) where: Base-Base interactions energy: -375.553 where: short stacking energy: -144.890 Base-Backbone interact. energy: -0.071 local terms energy: -140.307338 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -505.328772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.328772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.512209 (E_RNA) where: Base-Base interactions energy: -369.739 where: short stacking energy: -139.898 Base-Backbone interact. energy: -0.001 local terms energy: -136.414292 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -495.274213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.274213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.259927 (E_RNA) where: Base-Base interactions energy: -362.559 where: short stacking energy: -135.931 Base-Backbone interact. energy: -0.027 local terms energy: -133.674294 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -494.322343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.322343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.650574 (E_RNA) where: Base-Base interactions energy: -357.509 where: short stacking energy: -138.369 Base-Backbone interact. energy: -0.048 local terms energy: -137.093732 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -560.454629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.454629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.910360 (E_RNA) where: Base-Base interactions energy: -398.415 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.091 local terms energy: -162.404266 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -48.613 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: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -555.017521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.017521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.334227 (E_RNA) where: Base-Base interactions energy: -398.855 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.034 local terms energy: -156.445939 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -538.563378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.563378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.833197 (E_RNA) where: Base-Base interactions energy: -390.098 where: short stacking energy: -155.803 Base-Backbone interact. energy: -0.885 local terms energy: -149.072614 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -544.054490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.054490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.520475 (E_RNA) where: Base-Base interactions energy: -385.960 where: short stacking energy: -151.082 Base-Backbone interact. energy: -0.000 local terms energy: -158.560630 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -49.876 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: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -526.729416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.729416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.401630 (E_RNA) where: Base-Base interactions energy: -372.592 where: short stacking energy: -149.080 Base-Backbone interact. energy: -0.216 local terms energy: -154.592958 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -49.063 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: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -522.619464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.619464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.746409 (E_RNA) where: Base-Base interactions energy: -377.644 where: short stacking energy: -146.760 Base-Backbone interact. energy: -0.005 local terms energy: -145.096962 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -46.274 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: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -515.934396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.934396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.594852 (E_RNA) where: Base-Base interactions energy: -368.452 where: short stacking energy: -146.145 Base-Backbone interact. energy: -0.003 local terms energy: -148.151781 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -505.307010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.307010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.442710 (E_RNA) where: Base-Base interactions energy: -364.858 where: short stacking energy: -138.723 Base-Backbone interact. energy: 0.155 local terms energy: -140.740005 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -502.658141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.658141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.277573 (E_RNA) where: Base-Base interactions energy: -364.139 where: short stacking energy: -140.363 Base-Backbone interact. energy: -0.028 local terms energy: -139.110297 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -44.791 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: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -472.729885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.729885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.190806 (E_RNA) where: Base-Base interactions energy: -343.322 where: short stacking energy: -125.792 Base-Backbone interact. energy: -0.231 local terms energy: -129.637831 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -558.106321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.106321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.522209 (E_RNA) where: Base-Base interactions energy: -397.422 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.000 local terms energy: -161.099336 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -46.758 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: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -535.467749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.467749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.906085 (E_RNA) where: Base-Base interactions energy: -381.506 where: short stacking energy: -148.767 Base-Backbone interact. energy: -0.029 local terms energy: -154.370922 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -44.568 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: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -529.667173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.667173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.846542 (E_RNA) where: Base-Base interactions energy: -384.024 where: short stacking energy: -148.872 Base-Backbone interact. energy: -0.019 local terms energy: -147.480790 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -537.343760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.343760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.378220 (E_RNA) where: Base-Base interactions energy: -380.704 where: short stacking energy: -149.888 Base-Backbone interact. energy: -0.125 local terms energy: -157.549761 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -47.818 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: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -526.705132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.705132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.919389 (E_RNA) where: Base-Base interactions energy: -370.455 where: short stacking energy: -143.023 Base-Backbone interact. energy: -0.001 local terms energy: -156.463337 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -45.944 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: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -529.313349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.313349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.956112 (E_RNA) where: Base-Base interactions energy: -372.754 where: short stacking energy: -141.210 Base-Backbone interact. energy: -0.122 local terms energy: -157.079794 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -47.242 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: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -513.311457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.311457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.234459 (E_RNA) where: Base-Base interactions energy: -367.494 where: short stacking energy: -148.317 Base-Backbone interact. energy: -0.002 local terms energy: -147.194952 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -490.976779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.976779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.657592 (E_RNA) where: Base-Base interactions energy: -350.999 where: short stacking energy: -134.000 Base-Backbone interact. energy: -0.003 local terms energy: -140.656410 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -45.923 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: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -490.410794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.410794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.695606 (E_RNA) where: Base-Base interactions energy: -364.080 where: short stacking energy: -133.988 Base-Backbone interact. energy: -0.014 local terms energy: -128.665960 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -475.190457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.190457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.548286 (E_RNA) where: Base-Base interactions energy: -348.708 where: short stacking energy: -131.083 Base-Backbone interact. energy: -0.032 local terms energy: -126.808404 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -40.548 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: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -562.576036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.576036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.128845 (E_RNA) where: Base-Base interactions energy: -393.943 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.289 local terms energy: -168.897048 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -51.361 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: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -557.518789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.518789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.664289 (E_RNA) where: Base-Base interactions energy: -400.461 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.002 local terms energy: -157.728235 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -552.738096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.738096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.003517 (E_RNA) where: Base-Base interactions energy: -406.001 where: short stacking energy: -167.257 Base-Backbone interact. energy: -0.004 local terms energy: -146.998678 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -51.044 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: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -537.058241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.058241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.709293 (E_RNA) where: Base-Base interactions energy: -381.852 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.004 local terms energy: -155.853217 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -529.699695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.699695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.171883 (E_RNA) where: Base-Base interactions energy: -368.984 where: short stacking energy: -143.704 Base-Backbone interact. energy: -0.005 local terms energy: -161.182774 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -46.042 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: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -511.514734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.514734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.968707 (E_RNA) where: Base-Base interactions energy: -365.876 where: short stacking energy: -144.795 Base-Backbone interact. energy: -0.006 local terms energy: -146.086506 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -515.715903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.715903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.102227 (E_RNA) where: Base-Base interactions energy: -366.206 where: short stacking energy: -137.515 Base-Backbone interact. energy: -0.099 local terms energy: -149.849250 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -511.813220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.813220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.323883 (E_RNA) where: Base-Base interactions energy: -375.334 where: short stacking energy: -146.635 Base-Backbone interact. energy: -0.009 local terms energy: -137.214135 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -487.031785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.031785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.705107 (E_RNA) where: Base-Base interactions energy: -350.783 where: short stacking energy: -135.558 Base-Backbone interact. energy: -0.173 local terms energy: -136.892211 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -493.844549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.844549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.100829 (E_RNA) where: Base-Base interactions energy: -363.647 where: short stacking energy: -140.914 Base-Backbone interact. energy: -0.112 local terms energy: -132.945044 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.604 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -552.933476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.933476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.166254 (E_RNA) where: Base-Base interactions energy: -394.794 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.002 local terms energy: -158.369828 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -546.237399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.237399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.658004 (E_RNA) where: Base-Base interactions energy: -396.939 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.243 local terms energy: -149.476189 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -46.204 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: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -540.427488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.427488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.129966 (E_RNA) where: Base-Base interactions energy: -381.589 where: short stacking energy: -157.290 Base-Backbone interact. energy: -0.001 local terms energy: -159.540611 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -542.754445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.754445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.100052 (E_RNA) where: Base-Base interactions energy: -378.734 where: short stacking energy: -151.741 Base-Backbone interact. energy: -0.001 local terms energy: -164.364631 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -48.587 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: 196 Temperature: 1.100000 Total energy: -519.389681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.389681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.853547 (E_RNA) where: Base-Base interactions energy: -378.044 where: short stacking energy: -146.487 Base-Backbone interact. energy: -0.007 local terms energy: -141.802221 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -526.027841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.027841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.379855 (E_RNA) where: Base-Base interactions energy: -376.797 where: short stacking energy: -140.955 Base-Backbone interact. energy: -0.009 local terms energy: -149.574560 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -518.691183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.691183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.065912 (E_RNA) where: Base-Base interactions energy: -373.168 where: short stacking energy: -143.249 Base-Backbone interact. energy: -0.034 local terms energy: -148.957256 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -505.678601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.678601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.909601 (E_RNA) where: Base-Base interactions energy: -368.712 where: short stacking energy: -145.476 Base-Backbone interact. energy: -0.290 local terms energy: -136.907536 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -477.702024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.702024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.137983 (E_RNA) where: Base-Base interactions energy: -356.033 where: short stacking energy: -136.288 Base-Backbone interact. energy: -0.288 local terms energy: -123.458607 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -470.292585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.292585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.779586 (E_RNA) where: Base-Base interactions energy: -347.151 where: short stacking energy: -131.513 Base-Backbone interact. energy: -0.137 local terms energy: -123.869402 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -556.522448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.522448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.714343 (E_RNA) where: Base-Base interactions energy: -388.751 where: short stacking energy: -153.498 Base-Backbone interact. energy: -0.042 local terms energy: -168.476397 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -548.317972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.317972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.520526 (E_RNA) where: Base-Base interactions energy: -392.123 where: short stacking energy: -154.788 Base-Backbone interact. energy: -0.002 local terms energy: -156.395148 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -544.619601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.619601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.384689 (E_RNA) where: Base-Base interactions energy: -389.893 where: short stacking energy: -156.205 Base-Backbone interact. energy: -0.001 local terms energy: -155.491431 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -522.611052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.611052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.966450 (E_RNA) where: Base-Base interactions energy: -376.432 where: short stacking energy: -145.643 Base-Backbone interact. energy: -0.002 local terms energy: -146.532461 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -541.389393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.389393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.997222 (E_RNA) where: Base-Base interactions energy: -379.575 where: short stacking energy: -148.843 Base-Backbone interact. energy: -0.002 local terms energy: -162.420556 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -48.974 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: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -517.649329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.649329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.056985 (E_RNA) where: Base-Base interactions energy: -376.349 where: short stacking energy: -143.694 Base-Backbone interact. energy: -0.021 local terms energy: -142.607749 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -522.505046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.505046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.543310 (E_RNA) where: Base-Base interactions energy: -379.516 where: short stacking energy: -149.339 Base-Backbone interact. energy: -0.001 local terms energy: -144.026190 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -505.476622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.476622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.894573 (E_RNA) where: Base-Base interactions energy: -362.794 where: short stacking energy: -140.229 Base-Backbone interact. energy: -0.004 local terms energy: -143.096879 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -44.807 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: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -478.414280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.414280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.977853 (E_RNA) where: Base-Base interactions energy: -352.774 where: short stacking energy: -134.460 Base-Backbone interact. energy: 0.141 local terms energy: -126.561174 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -12.352 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -473.913597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.913597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.723530 (E_RNA) where: Base-Base interactions energy: -338.181 where: short stacking energy: -133.940 Base-Backbone interact. energy: -0.055 local terms energy: -137.181038 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.810 (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: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -561.004922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.004922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.362052 (E_RNA) where: Base-Base interactions energy: -391.048 where: short stacking energy: -154.302 Base-Backbone interact. energy: -0.001 local terms energy: -170.313083 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -541.197845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.197845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.689280 (E_RNA) where: Base-Base interactions energy: -387.121 where: short stacking energy: -151.611 Base-Backbone interact. energy: -0.005 local terms energy: -154.563368 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -552.858106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.858106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.190618 (E_RNA) where: Base-Base interactions energy: -385.857 where: short stacking energy: -151.433 Base-Backbone interact. energy: -0.874 local terms energy: -166.736565 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -537.155222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.155222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.450567 (E_RNA) where: Base-Base interactions energy: -379.293 where: short stacking energy: -145.835 Base-Backbone interact. energy: -0.007 local terms energy: -158.149639 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -541.329368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.329368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.549263 (E_RNA) where: Base-Base interactions energy: -385.891 where: short stacking energy: -157.170 Base-Backbone interact. energy: -0.048 local terms energy: -155.917326 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -515.848851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.848851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.927699 (E_RNA) where: Base-Base interactions energy: -371.001 where: short stacking energy: -141.167 Base-Backbone interact. energy: -0.119 local terms energy: -144.807850 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -44.766 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -502.857611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.857611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.049238 (E_RNA) where: Base-Base interactions energy: -354.828 where: short stacking energy: -132.285 Base-Backbone interact. energy: 0.442 local terms energy: -149.663507 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -509.277518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.277518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.061142 (E_RNA) where: Base-Base interactions energy: -365.397 where: short stacking energy: -148.071 Base-Backbone interact. energy: -0.002 local terms energy: -144.662542 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -48.495 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: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -487.970911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.970911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.617813 (E_RNA) where: Base-Base interactions energy: -355.897 where: short stacking energy: -130.670 Base-Backbone interact. energy: -0.118 local terms energy: -132.603340 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -43.669 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: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -460.905362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.905362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.097392 (E_RNA) where: Base-Base interactions energy: -339.167 where: short stacking energy: -128.255 Base-Backbone interact. energy: -0.138 local terms energy: -123.792719 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -558.397442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.397442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.456244 (E_RNA) where: Base-Base interactions energy: -396.084 where: short stacking energy: -155.879 Base-Backbone interact. energy: -0.001 local terms energy: -162.370835 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -48.115 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: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -550.637860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.637860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.967795 (E_RNA) where: Base-Base interactions energy: -400.062 where: short stacking energy: -150.604 Base-Backbone interact. energy: -0.005 local terms energy: -150.900662 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -44.089 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: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -539.508786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.508786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.836394 (E_RNA) where: Base-Base interactions energy: -389.275 where: short stacking energy: -151.120 Base-Backbone interact. energy: -0.043 local terms energy: -150.518434 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -48.119 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: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -532.859530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.859530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.188028 (E_RNA) where: Base-Base interactions energy: -377.690 where: short stacking energy: -150.112 Base-Backbone interact. energy: -0.014 local terms energy: -155.483917 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -530.764252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.764252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.241464 (E_RNA) where: Base-Base interactions energy: -382.456 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.003 local terms energy: -149.857448 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -515.228862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.228862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.597902 (E_RNA) where: Base-Base interactions energy: -372.821 where: short stacking energy: -148.272 Base-Backbone interact. energy: -0.002 local terms energy: -142.774454 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -42.997 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: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -521.797076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.797076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.997470 (E_RNA) where: Base-Base interactions energy: -375.552 where: short stacking energy: -154.249 Base-Backbone interact. energy: -0.001 local terms energy: -146.445160 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -45.704 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: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -499.879992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.879992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.385898 (E_RNA) where: Base-Base interactions energy: -360.246 where: short stacking energy: -139.361 Base-Backbone interact. energy: -0.001 local terms energy: -140.138542 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -44.985 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: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -485.016460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.016460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.354264 (E_RNA) where: Base-Base interactions energy: -351.250 where: short stacking energy: -130.284 Base-Backbone interact. energy: -0.002 local terms energy: -134.315664 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 0.338 (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: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -444.471698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.471698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.271093 (E_RNA) where: Base-Base interactions energy: -332.481 where: short stacking energy: -126.344 Base-Backbone interact. energy: -0.038 local terms energy: -114.139077 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -557.706741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.706741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.166985 (E_RNA) where: Base-Base interactions energy: -399.257 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.047 local terms energy: -158.863046 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -47.769 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: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -559.027084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.027084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.066932 (E_RNA) where: Base-Base interactions energy: -402.158 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.042 local terms energy: -157.685435 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -540.995061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.995061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.255365 (E_RNA) where: Base-Base interactions energy: -380.599 where: short stacking energy: -143.866 Base-Backbone interact. energy: 0.231 local terms energy: -160.886692 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -532.182531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.182531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.514593 (E_RNA) where: Base-Base interactions energy: -376.432 where: short stacking energy: -154.095 Base-Backbone interact. energy: -0.048 local terms energy: -156.337435 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -527.600054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.600054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.304481 (E_RNA) where: Base-Base interactions energy: -379.242 where: short stacking energy: -149.140 Base-Backbone interact. energy: -0.011 local terms energy: -149.051630 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -530.936766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.936766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.641989 (E_RNA) where: Base-Base interactions energy: -372.983 where: short stacking energy: -152.840 Base-Backbone interact. energy: -0.159 local terms energy: -158.499245 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -516.813359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.813359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.401236 (E_RNA) where: Base-Base interactions energy: -370.331 where: short stacking energy: -142.907 Base-Backbone interact. energy: -0.011 local terms energy: -147.234955 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -499.021408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.021408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.590717 (E_RNA) where: Base-Base interactions energy: -366.772 where: short stacking energy: -142.844 Base-Backbone interact. energy: -0.134 local terms energy: -132.684592 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -47.427 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: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -487.276951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.276951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.091631 (E_RNA) where: Base-Base interactions energy: -354.918 where: short stacking energy: -133.208 Base-Backbone interact. energy: -0.004 local terms energy: -133.169450 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -454.174294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.174294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.089572 (E_RNA) where: Base-Base interactions energy: -333.880 where: short stacking energy: -128.566 Base-Backbone interact. energy: -0.174 local terms energy: -122.083533 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -558.039599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.039599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.153309 (E_RNA) where: Base-Base interactions energy: -400.504 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.299 local terms energy: -157.350532 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -47.434 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: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -551.018837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.018837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.147931 (E_RNA) where: Base-Base interactions energy: -389.936 where: short stacking energy: -151.824 Base-Backbone interact. energy: -0.000 local terms energy: -161.212032 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -48.938 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: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -551.803199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.803199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.304072 (E_RNA) where: Base-Base interactions energy: -392.544 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.482 local terms energy: -159.278509 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -50.641 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: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -532.475857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.475857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.921439 (E_RNA) where: Base-Base interactions energy: -383.279 where: short stacking energy: -146.528 Base-Backbone interact. energy: -0.214 local terms energy: -149.428649 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -529.397559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.397559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.477781 (E_RNA) where: Base-Base interactions energy: -387.278 where: short stacking energy: -147.130 Base-Backbone interact. energy: -0.001 local terms energy: -142.199170 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -48.842 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: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -516.053777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.053777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.492719 (E_RNA) where: Base-Base interactions energy: -363.913 where: short stacking energy: -142.962 Base-Backbone interact. energy: -0.134 local terms energy: -152.445701 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -45.931 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: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -517.371856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.371856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.220549 (E_RNA) where: Base-Base interactions energy: -372.077 where: short stacking energy: -150.435 Base-Backbone interact. energy: -0.003 local terms energy: -146.140727 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -503.239424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.239424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.639733 (E_RNA) where: Base-Base interactions energy: -367.161 where: short stacking energy: -134.785 Base-Backbone interact. energy: -0.087 local terms energy: -136.391913 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -42.931 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: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -476.009794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.009794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.506958 (E_RNA) where: Base-Base interactions energy: -349.981 where: short stacking energy: -136.475 Base-Backbone interact. energy: -0.120 local terms energy: -126.405955 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -40.865 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: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -467.175900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.175900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.730330 (E_RNA) where: Base-Base interactions energy: -354.019 where: short stacking energy: -137.181 Base-Backbone interact. energy: -0.012 local terms energy: -116.044886 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -43.805 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.346 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -558.988777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.988777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.206404 (E_RNA) where: Base-Base interactions energy: -396.435 where: short stacking energy: -155.704 Base-Backbone interact. energy: -0.005 local terms energy: -162.766163 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -48.024 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: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -559.151606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.151606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.333927 (E_RNA) where: Base-Base interactions energy: -400.293 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.157 local terms energy: -158.883877 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -50.879 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: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -547.369667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.369667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.780889 (E_RNA) where: Base-Base interactions energy: -392.659 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.002 local terms energy: -155.119573 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -48.878 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: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -532.253417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.253417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.473670 (E_RNA) where: Base-Base interactions energy: -379.533 where: short stacking energy: -152.422 Base-Backbone interact. energy: -0.087 local terms energy: -152.853385 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -513.803681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.803681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.953193 (E_RNA) where: Base-Base interactions energy: -367.502 where: short stacking energy: -142.327 Base-Backbone interact. energy: -0.149 local terms energy: -147.302479 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -533.683570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.683570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.846032 (E_RNA) where: Base-Base interactions energy: -372.825 where: short stacking energy: -147.326 Base-Backbone interact. energy: -0.001 local terms energy: -161.019418 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -49.415 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: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -525.599364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.599364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.165447 (E_RNA) where: Base-Base interactions energy: -369.112 where: short stacking energy: -147.866 Base-Backbone interact. energy: -0.001 local terms energy: -157.371081 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -498.428456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.428456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.747663 (E_RNA) where: Base-Base interactions energy: -360.117 where: short stacking energy: -136.841 Base-Backbone interact. energy: -0.253 local terms energy: -138.377677 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -485.397580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.397580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.226690 (E_RNA) where: Base-Base interactions energy: -352.657 where: short stacking energy: -130.725 Base-Backbone interact. energy: -0.136 local terms energy: -133.637149 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -503.869377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.869377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.489734 (E_RNA) where: Base-Base interactions energy: -355.490 where: short stacking energy: -140.761 Base-Backbone interact. energy: -0.010 local terms energy: -148.989077 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -557.328072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.328072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.817928 (E_RNA) where: Base-Base interactions energy: -399.180 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.002 local terms energy: -158.636230 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -49.101 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: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -551.436119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.436119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.914641 (E_RNA) where: Base-Base interactions energy: -389.844 where: short stacking energy: -152.810 Base-Backbone interact. energy: -0.003 local terms energy: -162.068519 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -47.360 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: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -544.316850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.316850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.226092 (E_RNA) where: Base-Base interactions energy: -388.627 where: short stacking energy: -157.747 Base-Backbone interact. energy: -0.012 local terms energy: -156.614886 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -543.337670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.337670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.726370 (E_RNA) where: Base-Base interactions energy: -384.968 where: short stacking energy: -156.414 Base-Backbone interact. energy: -0.018 local terms energy: -158.740811 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -529.052001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.052001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.551646 (E_RNA) where: Base-Base interactions energy: -378.878 where: short stacking energy: -147.833 Base-Backbone interact. energy: -0.001 local terms energy: -150.672216 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -48.416 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: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -532.155651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.155651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.880581 (E_RNA) where: Base-Base interactions energy: -385.817 where: short stacking energy: -154.736 Base-Backbone interact. energy: -0.019 local terms energy: -147.044663 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -47.542 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: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -504.628180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.628180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.357272 (E_RNA) where: Base-Base interactions energy: -362.256 where: short stacking energy: -135.504 Base-Backbone interact. energy: 0.207 local terms energy: -143.307986 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -43.614 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: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -494.441283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.441283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.615890 (E_RNA) where: Base-Base interactions energy: -355.765 where: short stacking energy: -128.616 Base-Backbone interact. energy: -0.195 local terms energy: -140.505626 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -497.929304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.929304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.495074 (E_RNA) where: Base-Base interactions energy: -365.139 where: short stacking energy: -145.766 Base-Backbone interact. energy: -0.938 local terms energy: -132.418131 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -48.217 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: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -481.502991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.502991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.430642 (E_RNA) where: Base-Base interactions energy: -362.743 where: short stacking energy: -142.675 Base-Backbone interact. energy: -0.180 local terms energy: -119.507271 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -561.177021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.177021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.967274 (E_RNA) where: Base-Base interactions energy: -394.714 where: short stacking energy: -160.092 Base-Backbone interact. energy: -0.012 local terms energy: -167.241655 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -546.883798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.883798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.134593 (E_RNA) where: Base-Base interactions energy: -384.304 where: short stacking energy: -150.690 Base-Backbone interact. energy: -0.095 local terms energy: -162.735221 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -46.105 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: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -537.794541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.794541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.997871 (E_RNA) where: Base-Base interactions energy: -385.283 where: short stacking energy: -150.289 Base-Backbone interact. energy: -0.611 local terms energy: -152.103950 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -46.022 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: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -540.674125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.674125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.169285 (E_RNA) where: Base-Base interactions energy: -386.421 where: short stacking energy: -153.852 Base-Backbone interact. energy: -0.001 local terms energy: -155.516937 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -514.430559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.430559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.708275 (E_RNA) where: Base-Base interactions energy: -370.582 where: short stacking energy: -139.516 Base-Backbone interact. energy: -0.020 local terms energy: -144.107110 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -45.814 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: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -524.744748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.744748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.995314 (E_RNA) where: Base-Base interactions energy: -371.939 where: short stacking energy: -154.078 Base-Backbone interact. energy: -0.007 local terms energy: -153.416362 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -498.658082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.658082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.808962 (E_RNA) where: Base-Base interactions energy: -373.930 where: short stacking energy: -142.279 Base-Backbone interact. energy: -0.226 local terms energy: -124.652611 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -43.026 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: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -506.379015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.379015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.029850 (E_RNA) where: Base-Base interactions energy: -371.322 where: short stacking energy: -142.223 Base-Backbone interact. energy: -0.009 local terms energy: -135.699159 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -45.088 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: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -488.765523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.765523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.263594 (E_RNA) where: Base-Base interactions energy: -352.207 where: short stacking energy: -132.758 Base-Backbone interact. energy: -0.061 local terms energy: -136.996111 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -476.709305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.709305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.818376 (E_RNA) where: Base-Base interactions energy: -343.283 where: short stacking energy: -134.567 Base-Backbone interact. energy: -0.007 local terms energy: -134.528272 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -558.418058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.418058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.870458 (E_RNA) where: Base-Base interactions energy: -396.800 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.009 local terms energy: -162.061386 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -51.424 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: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -548.075825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.075825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.133074 (E_RNA) where: Base-Base interactions energy: -395.737 where: short stacking energy: -152.452 Base-Backbone interact. energy: -0.001 local terms energy: -152.394588 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -537.005016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.005016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.325791 (E_RNA) where: Base-Base interactions energy: -379.521 where: short stacking energy: -146.159 Base-Backbone interact. energy: -0.000 local terms energy: -157.804695 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -543.178041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.178041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.335419 (E_RNA) where: Base-Base interactions energy: -390.161 where: short stacking energy: -156.836 Base-Backbone interact. energy: -0.005 local terms energy: -153.169742 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -47.700 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: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -532.443993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.443993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.747637 (E_RNA) where: Base-Base interactions energy: -374.206 where: short stacking energy: -142.384 Base-Backbone interact. energy: -0.014 local terms energy: -158.698933 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -526.166666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.166666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.531756 (E_RNA) where: Base-Base interactions energy: -370.856 where: short stacking energy: -143.038 Base-Backbone interact. energy: 0.372 local terms energy: -156.047386 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -47.224 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: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -527.247550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.247550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.424432 (E_RNA) where: Base-Base interactions energy: -378.340 where: short stacking energy: -150.164 Base-Backbone interact. energy: -0.212 local terms energy: -148.872541 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -500.516417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.516417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.950838 (E_RNA) where: Base-Base interactions energy: -367.229 where: short stacking energy: -140.425 Base-Backbone interact. energy: -0.214 local terms energy: -133.507821 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -47.956 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: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -494.566229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.566229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.149305 (E_RNA) where: Base-Base interactions energy: -357.732 where: short stacking energy: -143.700 Base-Backbone interact. energy: -0.003 local terms energy: -137.414214 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -45.958 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: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -477.813643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.813643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.303984 (E_RNA) where: Base-Base interactions energy: -352.260 where: short stacking energy: -131.788 Base-Backbone interact. energy: -0.171 local terms energy: -126.872760 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -558.498533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.498533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.887841 (E_RNA) where: Base-Base interactions energy: -391.611 where: short stacking energy: -151.505 Base-Backbone interact. energy: -0.124 local terms energy: -167.152889 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -552.997812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.997812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.116198 (E_RNA) where: Base-Base interactions energy: -396.725 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.009 local terms energy: -156.381344 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -551.054823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.054823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.285244 (E_RNA) where: Base-Base interactions energy: -393.848 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.003 local terms energy: -157.434157 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -46.851 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: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -538.990947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.990947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.394903 (E_RNA) where: Base-Base interactions energy: -376.044 where: short stacking energy: -149.398 Base-Backbone interact. energy: -0.002 local terms energy: -163.349383 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -525.662190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.662190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.877750 (E_RNA) where: Base-Base interactions energy: -373.742 where: short stacking energy: -142.829 Base-Backbone interact. energy: -0.003 local terms energy: -152.132736 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -50.308 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: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -521.253115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.253115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.096066 (E_RNA) where: Base-Base interactions energy: -377.423 where: short stacking energy: -152.203 Base-Backbone interact. energy: -0.414 local terms energy: -144.891879 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -478.674028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.674028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.537397 (E_RNA) where: Base-Base interactions energy: -346.450 where: short stacking energy: -134.679 Base-Backbone interact. energy: -0.498 local terms energy: -133.589741 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -503.010370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.010370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.530261 (E_RNA) where: Base-Base interactions energy: -357.037 where: short stacking energy: -135.284 Base-Backbone interact. energy: -0.029 local terms energy: -147.302603 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -506.219078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.219078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.817264 (E_RNA) where: Base-Base interactions energy: -379.859 where: short stacking energy: -153.824 Base-Backbone interact. energy: -0.040 local terms energy: -126.918204 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -507.350250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.350250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.828031 (E_RNA) where: Base-Base interactions energy: -369.381 where: short stacking energy: -148.347 Base-Backbone interact. energy: -0.005 local terms energy: -138.442176 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -48.739 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: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -556.448478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.448478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.734721 (E_RNA) where: Base-Base interactions energy: -395.305 where: short stacking energy: -158.622 Base-Backbone interact. energy: -0.008 local terms energy: -161.422114 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -51.648 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: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -559.618253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.618253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.798738 (E_RNA) where: Base-Base interactions energy: -396.101 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.002 local terms energy: -163.695749 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -46.931 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: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -542.042758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.042758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.759417 (E_RNA) where: Base-Base interactions energy: -390.775 where: short stacking energy: -154.803 Base-Backbone interact. energy: -0.009 local terms energy: -151.975367 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -533.879924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.879924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.209103 (E_RNA) where: Base-Base interactions energy: -383.392 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.001 local terms energy: -150.816482 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -48.183 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: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -531.449825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.449825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.587128 (E_RNA) where: Base-Base interactions energy: -383.982 where: short stacking energy: -153.511 Base-Backbone interact. energy: -0.006 local terms energy: -147.598242 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -532.867816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.867816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.978585 (E_RNA) where: Base-Base interactions energy: -373.526 where: short stacking energy: -143.156 Base-Backbone interact. energy: -0.040 local terms energy: -159.821504 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -501.678688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.678688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.359656 (E_RNA) where: Base-Base interactions energy: -371.485 where: short stacking energy: -150.483 Base-Backbone interact. energy: -0.021 local terms energy: -130.853287 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -503.746661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.746661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.252387 (E_RNA) where: Base-Base interactions energy: -367.747 where: short stacking energy: -141.908 Base-Backbone interact. energy: -0.002 local terms energy: -136.503633 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -46.524 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: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -490.335255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.335255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.440599 (E_RNA) where: Base-Base interactions energy: -353.507 where: short stacking energy: -153.635 Base-Backbone interact. energy: -0.049 local terms energy: -137.884344 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -501.614058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.614058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.078544 (E_RNA) where: Base-Base interactions energy: -350.966 where: short stacking energy: -133.267 Base-Backbone interact. energy: -0.004 local terms energy: -151.108983 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -43.342 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: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -557.986927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.986927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.263183 (E_RNA) where: Base-Base interactions energy: -388.383 where: short stacking energy: -155.970 Base-Backbone interact. energy: -0.001 local terms energy: -169.878856 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -51.583 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: 208 Temperature: 0.950000 Total energy: -550.457423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.457423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.806542 (E_RNA) where: Base-Base interactions energy: -399.915 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.039 local terms energy: -150.851869 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -50.357 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: 208 Temperature: 1.000000 Total energy: -549.250962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.250962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.529847 (E_RNA) where: Base-Base interactions energy: -389.167 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.632 local terms energy: -159.730964 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -533.437748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.437748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.569679 (E_RNA) where: Base-Base interactions energy: -376.739 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.084 local terms energy: -157.747111 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -533.302582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.302582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.552112 (E_RNA) where: Base-Base interactions energy: -375.724 where: short stacking energy: -150.207 Base-Backbone interact. energy: -0.506 local terms energy: -157.321762 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -48.857 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: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -521.467021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.467021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.978178 (E_RNA) where: Base-Base interactions energy: -373.107 where: short stacking energy: -147.425 Base-Backbone interact. energy: -0.002 local terms energy: -149.876125 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -518.745788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.745788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.146948 (E_RNA) where: Base-Base interactions energy: -377.904 where: short stacking energy: -149.377 Base-Backbone interact. energy: -0.008 local terms energy: -141.235079 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -489.969298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.969298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.707440 (E_RNA) where: Base-Base interactions energy: -351.014 where: short stacking energy: -132.257 Base-Backbone interact. energy: -0.621 local terms energy: -139.072917 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -44.444 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: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -499.150366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.150366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.667892 (E_RNA) where: Base-Base interactions energy: -356.960 where: short stacking energy: -139.862 Base-Backbone interact. energy: 1.751 local terms energy: -144.458273 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -472.276461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.276461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.619225 (E_RNA) where: Base-Base interactions energy: -330.165 where: short stacking energy: -115.952 Base-Backbone interact. energy: 0.682 local terms energy: -143.135403 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -45.396 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: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -569.519675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.519675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.810061 (E_RNA) where: Base-Base interactions energy: -399.460 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.042 local terms energy: -170.307827 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -48.436 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: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -557.519602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.519602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.687929 (E_RNA) where: Base-Base interactions energy: -391.217 where: short stacking energy: -155.319 Base-Backbone interact. energy: -0.239 local terms energy: -166.232204 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -46.507 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: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -546.642646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.642646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.692367 (E_RNA) where: Base-Base interactions energy: -384.862 where: short stacking energy: -151.075 Base-Backbone interact. energy: -0.004 local terms energy: -161.825836 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -538.451863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.451863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.696308 (E_RNA) where: Base-Base interactions energy: -384.974 where: short stacking energy: -154.411 Base-Backbone interact. energy: -0.042 local terms energy: -153.841248 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -538.379101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.379101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.529488 (E_RNA) where: Base-Base interactions energy: -381.502 where: short stacking energy: -148.032 Base-Backbone interact. energy: -0.003 local terms energy: -157.653619 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -529.626247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.626247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.782903 (E_RNA) where: Base-Base interactions energy: -379.239 where: short stacking energy: -150.987 Base-Backbone interact. energy: -0.005 local terms energy: -150.539109 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -523.161270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.161270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.947090 (E_RNA) where: Base-Base interactions energy: -372.971 where: short stacking energy: -145.173 Base-Backbone interact. energy: -0.565 local terms energy: -152.383531 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.972 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -496.301150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.301150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.486656 (E_RNA) where: Base-Base interactions energy: -357.547 where: short stacking energy: -140.604 Base-Backbone interact. energy: -0.004 local terms energy: -138.935709 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -47.142 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: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -493.051804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.051804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.034840 (E_RNA) where: Base-Base interactions energy: -344.697 where: short stacking energy: -136.276 Base-Backbone interact. energy: -0.002 local terms energy: -149.336055 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -467.584214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.584214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.081814 (E_RNA) where: Base-Base interactions energy: -337.065 where: short stacking energy: -135.177 Base-Backbone interact. energy: -0.788 local terms energy: -130.229283 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -551.036088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.036088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.284893 (E_RNA) where: Base-Base interactions energy: -389.377 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.239 local terms energy: -161.669415 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -48.471 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: 210 Temperature: 0.950000 Total energy: -551.044501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.044501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.205691 (E_RNA) where: Base-Base interactions energy: -390.214 where: short stacking energy: -155.858 Base-Backbone interact. energy: -0.290 local terms energy: -160.702211 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -47.638 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: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -547.781539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.781539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.985010 (E_RNA) where: Base-Base interactions energy: -385.448 where: short stacking energy: -153.484 Base-Backbone interact. energy: -0.000 local terms energy: -162.536395 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -48.549 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: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -532.280562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.280562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.701413 (E_RNA) where: Base-Base interactions energy: -373.127 where: short stacking energy: -142.525 Base-Backbone interact. energy: -0.000 local terms energy: -159.574615 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -45.970 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: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -525.141194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.141194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.456523 (E_RNA) where: Base-Base interactions energy: -376.967 where: short stacking energy: -147.397 Base-Backbone interact. energy: -0.005 local terms energy: -148.484054 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -45.438 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: 210 Temperature: 1.150000 Total energy: -524.517032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.517032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.788896 (E_RNA) where: Base-Base interactions energy: -371.443 where: short stacking energy: -144.029 Base-Backbone interact. energy: -0.001 local terms energy: -153.344534 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -46.772 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: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -500.456372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.456372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.939884 (E_RNA) where: Base-Base interactions energy: -369.642 where: short stacking energy: -148.930 Base-Backbone interact. energy: 1.266 local terms energy: -133.563423 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -502.102436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.102436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.528062 (E_RNA) where: Base-Base interactions energy: -365.928 where: short stacking energy: -139.994 Base-Backbone interact. energy: -0.032 local terms energy: -137.188951 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -460.668991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.668991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.952111 (E_RNA) where: Base-Base interactions energy: -349.570 where: short stacking energy: -140.547 Base-Backbone interact. energy: -0.155 local terms energy: -115.704515 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.477 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -499.432592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.432592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.739294 (E_RNA) where: Base-Base interactions energy: -357.248 where: short stacking energy: -143.049 Base-Backbone interact. energy: -0.006 local terms energy: -142.484848 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -560.760271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.760271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.006051 (E_RNA) where: Base-Base interactions energy: -393.980 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.711 local terms energy: -166.314259 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -51.578 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: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -556.607495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.607495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.016848 (E_RNA) where: Base-Base interactions energy: -388.376 where: short stacking energy: -155.385 Base-Backbone interact. energy: -0.486 local terms energy: -168.521554 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.409 (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: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -547.537228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.537228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.821737 (E_RNA) where: Base-Base interactions energy: -387.721 where: short stacking energy: -150.329 Base-Backbone interact. energy: -0.014 local terms energy: -161.247662 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -532.790841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.790841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.035461 (E_RNA) where: Base-Base interactions energy: -390.385 where: short stacking energy: -147.055 Base-Backbone interact. energy: -0.022 local terms energy: -142.629108 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -46.410 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: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -517.363200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.363200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.475191 (E_RNA) where: Base-Base interactions energy: -380.353 where: short stacking energy: -144.663 Base-Backbone interact. energy: -0.002 local terms energy: -137.120403 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -505.358039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.358039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.950276 (E_RNA) where: Base-Base interactions energy: -360.966 where: short stacking energy: -140.381 Base-Backbone interact. energy: -0.062 local terms energy: -144.923228 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -524.894475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.894475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.183675 (E_RNA) where: Base-Base interactions energy: -378.418 where: short stacking energy: -149.359 Base-Backbone interact. energy: -0.001 local terms energy: -146.764615 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -505.477721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.477721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.076724 (E_RNA) where: Base-Base interactions energy: -366.780 where: short stacking energy: -142.437 Base-Backbone interact. energy: -0.011 local terms energy: -139.286177 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -490.557572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.557572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.389578 (E_RNA) where: Base-Base interactions energy: -361.786 where: short stacking energy: -145.433 Base-Backbone interact. energy: 0.164 local terms energy: -129.767146 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -485.281244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.281244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.641171 (E_RNA) where: Base-Base interactions energy: -343.535 where: short stacking energy: -127.433 Base-Backbone interact. energy: -0.009 local terms energy: -142.097351 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -565.061928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.061928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.328323 (E_RNA) where: Base-Base interactions energy: -398.768 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.001 local terms energy: -166.559456 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -50.208 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: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -556.751063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.751063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.960839 (E_RNA) where: Base-Base interactions energy: -395.855 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.001 local terms energy: -161.103893 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -548.997403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.997403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.218189 (E_RNA) where: Base-Base interactions energy: -392.677 where: short stacking energy: -156.707 Base-Backbone interact. energy: -0.003 local terms energy: -158.762361 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.224 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -536.394806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.394806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.941297 (E_RNA) where: Base-Base interactions energy: -384.043 where: short stacking energy: -154.195 Base-Backbone interact. energy: -0.042 local terms energy: -152.856352 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -534.719438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.719438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.074344 (E_RNA) where: Base-Base interactions energy: -380.861 where: short stacking energy: -144.308 Base-Backbone interact. energy: -0.017 local terms energy: -154.196579 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -46.936 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: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -526.199677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.199677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.359849 (E_RNA) where: Base-Base interactions energy: -382.067 where: short stacking energy: -152.679 Base-Backbone interact. energy: -0.001 local terms energy: -144.292402 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -518.985496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.985496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.323171 (E_RNA) where: Base-Base interactions energy: -371.436 where: short stacking energy: -143.863 Base-Backbone interact. energy: -0.011 local terms energy: -147.875656 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -46.831 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: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -500.977053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.977053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.241799 (E_RNA) where: Base-Base interactions energy: -356.715 where: short stacking energy: -130.993 Base-Backbone interact. energy: -0.157 local terms energy: -144.369666 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -490.837892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.837892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.006177 (E_RNA) where: Base-Base interactions energy: -358.294 where: short stacking energy: -136.090 Base-Backbone interact. energy: -0.053 local terms energy: -134.650956 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -443.522557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.522557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.191524 (E_RNA) where: Base-Base interactions energy: -343.325 where: short stacking energy: -129.233 Base-Backbone interact. energy: -0.079 local terms energy: -103.850015 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -559.135250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.135250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.338561 (E_RNA) where: Base-Base interactions energy: -396.640 where: short stacking energy: -157.935 Base-Backbone interact. energy: -0.533 local terms energy: -162.165543 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -50.374 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: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -558.678888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.678888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.755690 (E_RNA) where: Base-Base interactions energy: -395.902 where: short stacking energy: -155.740 Base-Backbone interact. energy: -0.043 local terms energy: -162.810928 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -47.089 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: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -545.169780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.169780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.532699 (E_RNA) where: Base-Base interactions energy: -384.878 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.002 local terms energy: -160.652999 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -538.487468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.487468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.865713 (E_RNA) where: Base-Base interactions energy: -379.358 where: short stacking energy: -150.422 Base-Backbone interact. energy: -0.001 local terms energy: -159.507186 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -46.865 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: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -530.870593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.870593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.161770 (E_RNA) where: Base-Base interactions energy: -370.247 where: short stacking energy: -146.936 Base-Backbone interact. energy: -0.053 local terms energy: -160.861466 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -531.023985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.023985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.751218 (E_RNA) where: Base-Base interactions energy: -379.522 where: short stacking energy: -141.795 Base-Backbone interact. energy: -0.011 local terms energy: -152.218058 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -517.530001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.530001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.941705 (E_RNA) where: Base-Base interactions energy: -371.225 where: short stacking energy: -148.039 Base-Backbone interact. energy: -0.016 local terms energy: -147.264085 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -511.028639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.028639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.710362 (E_RNA) where: Base-Base interactions energy: -367.302 where: short stacking energy: -143.047 Base-Backbone interact. energy: 1.478 local terms energy: -145.886703 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -51.269 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: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -494.192436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.192436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.968666 (E_RNA) where: Base-Base interactions energy: -356.279 where: short stacking energy: -136.933 Base-Backbone interact. energy: 0.817 local terms energy: -139.506798 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -484.772069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.772069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.948968 (E_RNA) where: Base-Base interactions energy: -335.461 where: short stacking energy: -131.027 Base-Backbone interact. energy: -0.059 local terms energy: -149.428868 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -43.200 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: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -562.528874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.528874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.024228 (E_RNA) where: Base-Base interactions energy: -398.633 where: short stacking energy: -153.806 Base-Backbone interact. energy: -0.012 local terms energy: -164.378566 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -48.827 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: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -549.149198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.149198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.346550 (E_RNA) where: Base-Base interactions energy: -394.965 where: short stacking energy: -152.387 Base-Backbone interact. energy: -0.125 local terms energy: -154.256811 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -544.355685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.355685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.683356 (E_RNA) where: Base-Base interactions energy: -385.957 where: short stacking energy: -155.144 Base-Backbone interact. energy: -0.003 local terms energy: -158.723470 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -46.887 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: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -530.801652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.801652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.626657 (E_RNA) where: Base-Base interactions energy: -382.260 where: short stacking energy: -149.856 Base-Backbone interact. energy: -0.011 local terms energy: -149.444457 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -529.230312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.230312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.957608 (E_RNA) where: Base-Base interactions energy: -381.976 where: short stacking energy: -150.311 Base-Backbone interact. energy: -0.198 local terms energy: -147.782922 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -519.602767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.602767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.112516 (E_RNA) where: Base-Base interactions energy: -367.181 where: short stacking energy: -144.301 Base-Backbone interact. energy: -0.002 local terms energy: -152.929241 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -49.220 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: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -512.214311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.214311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.521931 (E_RNA) where: Base-Base interactions energy: -371.528 where: short stacking energy: -147.449 Base-Backbone interact. energy: -0.036 local terms energy: -140.958378 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -511.808985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.808985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.496541 (E_RNA) where: Base-Base interactions energy: -367.264 where: short stacking energy: -136.666 Base-Backbone interact. energy: -0.002 local terms energy: -145.230868 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -498.336793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.336793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.028310 (E_RNA) where: Base-Base interactions energy: -357.211 where: short stacking energy: -136.928 Base-Backbone interact. energy: -0.089 local terms energy: -141.728536 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -462.075203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.075203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.604858 (E_RNA) where: Base-Base interactions energy: -345.072 where: short stacking energy: -135.681 Base-Backbone interact. energy: -0.011 local terms energy: -119.388372 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -10.529 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -560.395685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.395685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.568566 (E_RNA) where: Base-Base interactions energy: -389.968 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.003 local terms energy: -170.598333 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -48.980 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: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -549.339477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.339477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.557499 (E_RNA) where: Base-Base interactions energy: -385.466 where: short stacking energy: -151.444 Base-Backbone interact. energy: -0.004 local terms energy: -164.087639 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -50.164 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: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -559.650659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.650659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.681359 (E_RNA) where: Base-Base interactions energy: -403.686 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.918 local terms energy: -155.077257 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -548.959963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.959963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.362477 (E_RNA) where: Base-Base interactions energy: -386.692 where: short stacking energy: -149.492 Base-Backbone interact. energy: -0.001 local terms energy: -162.670105 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -47.184 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: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -523.782813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.782813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.032074 (E_RNA) where: Base-Base interactions energy: -387.933 where: short stacking energy: -152.776 Base-Backbone interact. energy: -0.158 local terms energy: -135.941119 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -45.854 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: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -521.223969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.223969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.465538 (E_RNA) where: Base-Base interactions energy: -375.777 where: short stacking energy: -150.733 Base-Backbone interact. energy: -0.013 local terms energy: -145.675569 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -45.702 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: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -492.892964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.892964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.061470 (E_RNA) where: Base-Base interactions energy: -369.050 where: short stacking energy: -141.680 Base-Backbone interact. energy: -0.079 local terms energy: -123.932800 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -46.436 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: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -506.916485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.916485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.039605 (E_RNA) where: Base-Base interactions energy: -364.037 where: short stacking energy: -139.963 Base-Backbone interact. energy: -0.001 local terms energy: -143.001606 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -497.694099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.694099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.191182 (E_RNA) where: Base-Base interactions energy: -359.510 where: short stacking energy: -136.416 Base-Backbone interact. energy: 0.287 local terms energy: -138.968396 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -44.956 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: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -489.203567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.203567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.235277 (E_RNA) where: Base-Base interactions energy: -357.404 where: short stacking energy: -141.953 Base-Backbone interact. energy: -0.030 local terms energy: -133.544519 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -44.221 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -557.209612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.209612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.586591 (E_RNA) where: Base-Base interactions energy: -399.347 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.007 local terms energy: -158.233514 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -49.921 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: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -554.329415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.329415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.548789 (E_RNA) where: Base-Base interactions energy: -398.249 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.705 local terms energy: -155.595336 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -49.297 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: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -533.208663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.208663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.389280 (E_RNA) where: Base-Base interactions energy: -375.815 where: short stacking energy: -146.537 Base-Backbone interact. energy: -0.014 local terms energy: -157.560461 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -47.026 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: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -536.791437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.791437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.530073 (E_RNA) where: Base-Base interactions energy: -381.180 where: short stacking energy: -154.219 Base-Backbone interact. energy: -0.588 local terms energy: -155.762795 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -533.621017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.621017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.942152 (E_RNA) where: Base-Base interactions energy: -378.487 where: short stacking energy: -146.079 Base-Backbone interact. energy: 2.929 local terms energy: -158.383918 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -528.860295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.860295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.220457 (E_RNA) where: Base-Base interactions energy: -379.616 where: short stacking energy: -153.930 Base-Backbone interact. energy: -0.088 local terms energy: -149.623527 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -507.380107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.380107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.020582 (E_RNA) where: Base-Base interactions energy: -372.988 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.694 local terms energy: -134.339341 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -40.926 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: 216 Temperature: 1.250000 Total energy: -512.787525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.787525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.032722 (E_RNA) where: Base-Base interactions energy: -375.644 where: short stacking energy: -149.480 Base-Backbone interact. energy: -0.001 local terms energy: -137.387052 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -43.456 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: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -504.191398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.191398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.329499 (E_RNA) where: Base-Base interactions energy: -363.389 where: short stacking energy: -133.856 Base-Backbone interact. energy: -0.015 local terms energy: -140.925775 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -42.483 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: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -479.019657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.019657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.532207 (E_RNA) where: Base-Base interactions energy: -345.091 where: short stacking energy: -138.908 Base-Backbone interact. energy: -0.036 local terms energy: -135.860344 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -556.955388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.955388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.074036 (E_RNA) where: Base-Base interactions energy: -394.716 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.371 local terms energy: -161.986773 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -51.121 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: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -555.330621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.330621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.572219 (E_RNA) where: Base-Base interactions energy: -394.193 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.001 local terms energy: -162.432646 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -555.931506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.931506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.249097 (E_RNA) where: Base-Base interactions energy: -390.877 where: short stacking energy: -156.099 Base-Backbone interact. energy: -0.084 local terms energy: -165.287202 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -50.402 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: 217 Temperature: 1.050000 Total energy: -538.261272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.261272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.653607 (E_RNA) where: Base-Base interactions energy: -392.521 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.032 local terms energy: -146.101274 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -534.088170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.088170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.679416 (E_RNA) where: Base-Base interactions energy: -385.862 where: short stacking energy: -152.542 Base-Backbone interact. energy: -0.123 local terms energy: -148.694302 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -523.049785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.049785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.180651 (E_RNA) where: Base-Base interactions energy: -381.552 where: short stacking energy: -143.243 Base-Backbone interact. energy: -0.005 local terms energy: -141.623610 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -496.468767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.468767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.632993 (E_RNA) where: Base-Base interactions energy: -357.074 where: short stacking energy: -138.864 Base-Backbone interact. energy: -0.020 local terms energy: -139.538975 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -46.211 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: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -508.201784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.201784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.129974 (E_RNA) where: Base-Base interactions energy: -362.936 where: short stacking energy: -148.732 Base-Backbone interact. energy: -0.007 local terms energy: -146.734886 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -503.014004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.014004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.490251 (E_RNA) where: Base-Base interactions energy: -379.620 where: short stacking energy: -147.729 Base-Backbone interact. energy: -0.003 local terms energy: -123.867066 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -48.933 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: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -472.209508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.209508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.071264 (E_RNA) where: Base-Base interactions energy: -345.869 where: short stacking energy: -136.826 Base-Backbone interact. energy: -0.004 local terms energy: -131.350506 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.152 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -568.662843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.662843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.736709 (E_RNA) where: Base-Base interactions energy: -399.843 where: short stacking energy: -156.389 Base-Backbone interact. energy: -0.238 local terms energy: -168.654780 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -50.209 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: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -543.917847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.917847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.404619 (E_RNA) where: Base-Base interactions energy: -385.213 where: short stacking energy: -150.725 Base-Backbone interact. energy: -0.007 local terms energy: -159.184370 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -541.856776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.856776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.176721 (E_RNA) where: Base-Base interactions energy: -375.569 where: short stacking energy: -150.576 Base-Backbone interact. energy: -0.172 local terms energy: -166.435803 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -541.762010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.762010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.921830 (E_RNA) where: Base-Base interactions energy: -383.344 where: short stacking energy: -146.747 Base-Backbone interact. energy: -0.011 local terms energy: -158.566385 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -527.946448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.946448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.244276 (E_RNA) where: Base-Base interactions energy: -379.206 where: short stacking energy: -142.269 Base-Backbone interact. energy: -0.014 local terms energy: -149.023929 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -44.961 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: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -512.296167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.296167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.612355 (E_RNA) where: Base-Base interactions energy: -368.299 where: short stacking energy: -144.296 Base-Backbone interact. energy: -0.084 local terms energy: -144.229702 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -47.033 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: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -510.540642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.540642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.904606 (E_RNA) where: Base-Base interactions energy: -369.911 where: short stacking energy: -139.516 Base-Backbone interact. energy: -0.007 local terms energy: -140.986391 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -45.949 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: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -501.784341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.784341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.972689 (E_RNA) where: Base-Base interactions energy: -359.896 where: short stacking energy: -133.550 Base-Backbone interact. energy: -0.021 local terms energy: -142.055745 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -44.830 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: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -505.541597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.541597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.055547 (E_RNA) where: Base-Base interactions energy: -365.398 where: short stacking energy: -139.540 Base-Backbone interact. energy: -0.054 local terms energy: -140.603698 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -449.999620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.999620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.821368 (E_RNA) where: Base-Base interactions energy: -330.247 where: short stacking energy: -120.646 Base-Backbone interact. energy: -0.049 local terms energy: -123.218452 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 2.822 (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: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -557.038804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.038804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.294013 (E_RNA) where: Base-Base interactions energy: -392.432 where: short stacking energy: -155.170 Base-Backbone interact. energy: -0.042 local terms energy: -164.819552 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -48.524 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: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -548.472200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.472200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.621145 (E_RNA) where: Base-Base interactions energy: -391.961 where: short stacking energy: -157.345 Base-Backbone interact. energy: -0.148 local terms energy: -156.512212 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -46.408 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: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -542.605388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.605388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.742928 (E_RNA) where: Base-Base interactions energy: -383.541 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.030 local terms energy: -159.171851 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -523.939341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.939341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.008862 (E_RNA) where: Base-Base interactions energy: -381.845 where: short stacking energy: -147.162 Base-Backbone interact. energy: 1.424 local terms energy: -143.587783 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -534.477896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.477896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.623483 (E_RNA) where: Base-Base interactions energy: -379.265 where: short stacking energy: -152.058 Base-Backbone interact. energy: -0.617 local terms energy: -154.740799 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -48.344 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: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -518.017018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.017018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.337327 (E_RNA) where: Base-Base interactions energy: -375.156 where: short stacking energy: -151.663 Base-Backbone interact. energy: -0.405 local terms energy: -143.776180 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -518.009928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.009928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.250081 (E_RNA) where: Base-Base interactions energy: -377.854 where: short stacking energy: -147.671 Base-Backbone interact. energy: -0.033 local terms energy: -140.362893 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -48.337 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: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -510.302195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.302195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.901687 (E_RNA) where: Base-Base interactions energy: -380.104 where: short stacking energy: -138.537 Base-Backbone interact. energy: -0.405 local terms energy: -130.832209 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -491.635454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.635454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.051165 (E_RNA) where: Base-Base interactions energy: -360.524 where: short stacking energy: -135.675 Base-Backbone interact. energy: -0.021 local terms energy: -131.506546 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -459.415882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.415882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.381444 (E_RNA) where: Base-Base interactions energy: -331.366 where: short stacking energy: -122.002 Base-Backbone interact. energy: 1.740 local terms energy: -130.755230 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -40.731 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: 220 Temperature: 0.900000 Total energy: -553.232098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.232098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.720545 (E_RNA) where: Base-Base interactions energy: -394.672 where: short stacking energy: -161.781 Base-Backbone interact. energy: -0.019 local terms energy: -159.028861 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -551.247785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.247785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.304768 (E_RNA) where: Base-Base interactions energy: -392.127 where: short stacking energy: -150.960 Base-Backbone interact. energy: -0.001 local terms energy: -159.177064 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -534.859138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.859138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.145080 (E_RNA) where: Base-Base interactions energy: -378.807 where: short stacking energy: -152.417 Base-Backbone interact. energy: -0.011 local terms energy: -156.327704 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -45.096 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: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -531.061023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.061023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.429031 (E_RNA) where: Base-Base interactions energy: -382.525 where: short stacking energy: -149.280 Base-Backbone interact. energy: -0.044 local terms energy: -148.859879 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -45.960 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: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -517.523970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.523970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.900094 (E_RNA) where: Base-Base interactions energy: -374.231 where: short stacking energy: -148.903 Base-Backbone interact. energy: 2.118 local terms energy: -146.180040 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -516.665929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.665929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.796795 (E_RNA) where: Base-Base interactions energy: -368.747 where: short stacking energy: -152.122 Base-Backbone interact. energy: -0.073 local terms energy: -147.976836 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -502.362961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.362961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.828668 (E_RNA) where: Base-Base interactions energy: -352.272 where: short stacking energy: -133.964 Base-Backbone interact. energy: -0.010 local terms energy: -150.546676 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -46.989 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: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -511.302137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.302137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.962466 (E_RNA) where: Base-Base interactions energy: -363.638 where: short stacking energy: -147.067 Base-Backbone interact. energy: -0.001 local terms energy: -148.323436 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -47.234 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: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -488.238932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.238932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.664285 (E_RNA) where: Base-Base interactions energy: -348.954 where: short stacking energy: -131.873 Base-Backbone interact. energy: -0.047 local terms energy: -139.662686 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -467.618793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.618793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.767369 (E_RNA) where: Base-Base interactions energy: -352.138 where: short stacking energy: -135.110 Base-Backbone interact. energy: -0.011 local terms energy: -117.617763 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -553.936941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.936941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.011365 (E_RNA) where: Base-Base interactions energy: -392.827 where: short stacking energy: -153.755 Base-Backbone interact. energy: -0.035 local terms energy: -162.398606 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -557.265012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.265012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.754807 (E_RNA) where: Base-Base interactions energy: -390.995 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.001 local terms energy: -166.759125 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -52.855 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -530.298000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.298000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.367795 (E_RNA) where: Base-Base interactions energy: -384.450 where: short stacking energy: -150.220 Base-Backbone interact. energy: -0.047 local terms energy: -145.871504 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -524.968652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.968652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.161696 (E_RNA) where: Base-Base interactions energy: -369.505 where: short stacking energy: -139.272 Base-Backbone interact. energy: -0.048 local terms energy: -156.619603 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -527.074560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.074560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.437478 (E_RNA) where: Base-Base interactions energy: -388.786 where: short stacking energy: -155.333 Base-Backbone interact. energy: -0.046 local terms energy: -138.605687 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -47.686 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: 221 Temperature: 1.150000 Total energy: -511.514456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.514456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.315662 (E_RNA) where: Base-Base interactions energy: -369.069 where: short stacking energy: -145.130 Base-Backbone interact. energy: -0.047 local terms energy: -143.199964 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -46.403 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: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -515.648858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.648858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.898888 (E_RNA) where: Base-Base interactions energy: -369.726 where: short stacking energy: -145.454 Base-Backbone interact. energy: -0.001 local terms energy: -146.171723 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -516.629613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.629613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.232341 (E_RNA) where: Base-Base interactions energy: -370.279 where: short stacking energy: -147.327 Base-Backbone interact. energy: -0.062 local terms energy: -147.056064 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -489.003796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.003796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.032463 (E_RNA) where: Base-Base interactions energy: -346.686 where: short stacking energy: -130.491 Base-Backbone interact. energy: -0.050 local terms energy: -143.296417 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -495.311909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.311909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.502346 (E_RNA) where: Base-Base interactions energy: -359.269 where: short stacking energy: -135.159 Base-Backbone interact. energy: -0.003 local terms energy: -136.229569 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -45.518 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: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -556.065557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.065557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.256792 (E_RNA) where: Base-Base interactions energy: -394.691 where: short stacking energy: -155.507 Base-Backbone interact. energy: -0.555 local terms energy: -161.010415 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -51.158 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: 222 Temperature: 0.950000 Total energy: -554.777098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.777098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.099805 (E_RNA) where: Base-Base interactions energy: -392.423 where: short stacking energy: -154.216 Base-Backbone interact. energy: -0.093 local terms energy: -163.787819 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -552.654577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.654577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.912511 (E_RNA) where: Base-Base interactions energy: -384.805 where: short stacking energy: -157.037 Base-Backbone interact. energy: -0.128 local terms energy: -167.980108 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -530.131213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.131213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.277175 (E_RNA) where: Base-Base interactions energy: -381.333 where: short stacking energy: -150.181 Base-Backbone interact. energy: 2.797 local terms energy: -151.740756 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -516.747505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.747505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.177539 (E_RNA) where: Base-Base interactions energy: -371.305 where: short stacking energy: -145.520 Base-Backbone interact. energy: -0.024 local terms energy: -146.420902 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -519.872710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.872710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.434638 (E_RNA) where: Base-Base interactions energy: -369.179 where: short stacking energy: -136.598 Base-Backbone interact. energy: -0.003 local terms energy: -151.252262 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -526.386334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.386334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.671858 (E_RNA) where: Base-Base interactions energy: -370.560 where: short stacking energy: -146.272 Base-Backbone interact. energy: -0.343 local terms energy: -155.768924 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -46.558 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: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -505.480512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.480512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.326851 (E_RNA) where: Base-Base interactions energy: -361.518 where: short stacking energy: -135.608 Base-Backbone interact. energy: -0.001 local terms energy: -144.807311 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -44.089 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: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -517.751996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.751996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.962893 (E_RNA) where: Base-Base interactions energy: -373.945 where: short stacking energy: -150.912 Base-Backbone interact. energy: 0.249 local terms energy: -145.904404 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -476.195427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.195427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.716119 (E_RNA) where: Base-Base interactions energy: -342.340 where: short stacking energy: -131.801 Base-Backbone interact. energy: -0.162 local terms energy: -134.213896 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -44.794 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: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -556.566711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.566711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.873587 (E_RNA) where: Base-Base interactions energy: -393.409 where: short stacking energy: -153.964 Base-Backbone interact. energy: 1.340 local terms energy: -164.803910 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -50.285 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: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -552.943099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.943099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.134775 (E_RNA) where: Base-Base interactions energy: -391.399 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.137 local terms energy: -161.598920 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -546.669388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.669388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.152302 (E_RNA) where: Base-Base interactions energy: -389.940 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.159 local terms energy: -158.250735 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -52.755 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -534.846503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.846503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.146638 (E_RNA) where: Base-Base interactions energy: -380.201 where: short stacking energy: -149.496 Base-Backbone interact. energy: -0.548 local terms energy: -154.397014 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -524.000526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.000526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.531454 (E_RNA) where: Base-Base interactions energy: -376.047 where: short stacking energy: -148.523 Base-Backbone interact. energy: -0.009 local terms energy: -149.608915 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -44.903 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -538.735069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.735069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.017102 (E_RNA) where: Base-Base interactions energy: -383.957 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.008 local terms energy: -155.052056 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -47.114 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: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -523.554628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.554628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.027835 (E_RNA) where: Base-Base interactions energy: -377.692 where: short stacking energy: -142.906 Base-Backbone interact. energy: -0.051 local terms energy: -146.285349 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -45.446 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: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -498.025745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.025745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.414037 (E_RNA) where: Base-Base interactions energy: -359.648 where: short stacking energy: -135.292 Base-Backbone interact. energy: -0.002 local terms energy: -138.763136 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -44.679 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: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -500.950534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.950534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.809344 (E_RNA) where: Base-Base interactions energy: -363.627 where: short stacking energy: -138.262 Base-Backbone interact. energy: -0.128 local terms energy: -138.054446 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -490.006722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.006722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.997190 (E_RNA) where: Base-Base interactions energy: -338.917 where: short stacking energy: -136.670 Base-Backbone interact. energy: -0.067 local terms energy: -152.013677 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -557.080165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.080165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.559455 (E_RNA) where: Base-Base interactions energy: -394.912 where: short stacking energy: -151.259 Base-Backbone interact. energy: 0.209 local terms energy: -162.856336 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -46.091 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: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -556.827517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.827517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.098336 (E_RNA) where: Base-Base interactions energy: -396.642 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.002 local terms energy: -160.454089 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -52.068 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: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -535.753380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.753380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.013795 (E_RNA) where: Base-Base interactions energy: -379.432 where: short stacking energy: -148.544 Base-Backbone interact. energy: -0.075 local terms energy: -156.506712 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -526.902570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.902570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.585217 (E_RNA) where: Base-Base interactions energy: -386.311 where: short stacking energy: -154.444 Base-Backbone interact. energy: -0.047 local terms energy: -141.804678 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -528.975857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.975857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.168133 (E_RNA) where: Base-Base interactions energy: -385.561 where: short stacking energy: -150.963 Base-Backbone interact. energy: -0.003 local terms energy: -143.603802 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -522.405706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.405706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.663011 (E_RNA) where: Base-Base interactions energy: -378.240 where: short stacking energy: -152.362 Base-Backbone interact. energy: 0.274 local terms energy: -145.007152 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -504.092145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.092145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.008333 (E_RNA) where: Base-Base interactions energy: -369.640 where: short stacking energy: -146.575 Base-Backbone interact. energy: -0.024 local terms energy: -135.343624 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -512.978233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.978233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.245707 (E_RNA) where: Base-Base interactions energy: -371.855 where: short stacking energy: -146.294 Base-Backbone interact. energy: -0.007 local terms energy: -142.716668 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -501.395228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.395228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.964228 (E_RNA) where: Base-Base interactions energy: -356.820 where: short stacking energy: -138.383 Base-Backbone interact. energy: -0.003 local terms energy: -145.141136 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -42.740 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: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -471.748231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.748231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.884039 (E_RNA) where: Base-Base interactions energy: -347.841 where: short stacking energy: -135.402 Base-Backbone interact. energy: 0.577 local terms energy: -124.620954 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -10.330 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -42.858 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: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -558.739514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.739514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.927012 (E_RNA) where: Base-Base interactions energy: -398.927 where: short stacking energy: -159.761 Base-Backbone interact. energy: -0.178 local terms energy: -159.822025 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -49.340 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: 225 Temperature: 0.950000 Total energy: -546.936536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.936536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.084319 (E_RNA) where: Base-Base interactions energy: -384.109 where: short stacking energy: -148.233 Base-Backbone interact. energy: -0.469 local terms energy: -162.636751 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -548.733038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.733038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.091543 (E_RNA) where: Base-Base interactions energy: -381.590 where: short stacking energy: -152.364 Base-Backbone interact. energy: -0.129 local terms energy: -167.372164 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -535.186766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.186766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.632857 (E_RNA) where: Base-Base interactions energy: -384.397 where: short stacking energy: -156.421 Base-Backbone interact. energy: -0.064 local terms energy: -151.172219 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -47.663 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: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -513.743808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.743808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.894056 (E_RNA) where: Base-Base interactions energy: -380.766 where: short stacking energy: -146.628 Base-Backbone interact. energy: -0.127 local terms energy: -133.110448 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -10.992 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -538.012430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.012430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.779773 (E_RNA) where: Base-Base interactions energy: -378.318 where: short stacking energy: -155.236 Base-Backbone interact. energy: -0.002 local terms energy: -160.459768 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -47.909 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: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -513.256656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.256656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.919182 (E_RNA) where: Base-Base interactions energy: -374.731 where: short stacking energy: -146.187 Base-Backbone interact. energy: -0.012 local terms energy: -139.399075 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -498.238413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.238413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.501741 (E_RNA) where: Base-Base interactions energy: -362.446 where: short stacking energy: -143.652 Base-Backbone interact. energy: -0.007 local terms energy: -136.048812 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -41.769 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: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -509.073594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.073594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.381874 (E_RNA) where: Base-Base interactions energy: -382.758 where: short stacking energy: -150.957 Base-Backbone interact. energy: -0.002 local terms energy: -126.622175 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -48.043 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: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -480.619492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.619492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.009277 (E_RNA) where: Base-Base interactions energy: -353.066 where: short stacking energy: -138.663 Base-Backbone interact. energy: -0.171 local terms energy: -127.772416 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -552.442534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.442534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.699172 (E_RNA) where: Base-Base interactions energy: -394.505 where: short stacking energy: -157.028 Base-Backbone interact. energy: -0.255 local terms energy: -158.365168 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -557.806088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.806088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.813346 (E_RNA) where: Base-Base interactions energy: -393.681 where: short stacking energy: -153.236 Base-Backbone interact. energy: -0.179 local terms energy: -163.952917 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -545.226840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.226840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.293601 (E_RNA) where: Base-Base interactions energy: -386.587 where: short stacking energy: -154.112 Base-Backbone interact. energy: -0.005 local terms energy: -158.702002 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -49.844 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: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -528.514767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.514767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.698164 (E_RNA) where: Base-Base interactions energy: -379.227 where: short stacking energy: -147.921 Base-Backbone interact. energy: -0.031 local terms energy: -149.439767 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -537.337578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.337578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.551102 (E_RNA) where: Base-Base interactions energy: -382.923 where: short stacking energy: -151.212 Base-Backbone interact. energy: -0.042 local terms energy: -154.586113 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -51.736 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: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -505.482670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.482670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.891490 (E_RNA) where: Base-Base interactions energy: -366.035 where: short stacking energy: -141.181 Base-Backbone interact. energy: 0.538 local terms energy: -140.394540 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -44.466 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: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -510.313673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.313673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.168764 (E_RNA) where: Base-Base interactions energy: -371.194 where: short stacking energy: -142.415 Base-Backbone interact. energy: -0.026 local terms energy: -141.164594 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -494.398336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.398336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.656882 (E_RNA) where: Base-Base interactions energy: -360.509 where: short stacking energy: -137.672 Base-Backbone interact. energy: -0.080 local terms energy: -134.068413 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -43.704 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: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -507.554450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.554450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.621693 (E_RNA) where: Base-Base interactions energy: -373.925 where: short stacking energy: -147.525 Base-Backbone interact. energy: -0.168 local terms energy: -133.528731 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -47.921 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: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -484.220572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.220572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.600274 (E_RNA) where: Base-Base interactions energy: -356.904 where: short stacking energy: -132.298 Base-Backbone interact. energy: 0.275 local terms energy: -127.971199 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -44.767 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: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -564.659674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.659674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.937002 (E_RNA) where: Base-Base interactions energy: -396.759 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.003 local terms energy: -169.284324 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -549.688706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.688706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.007578 (E_RNA) where: Base-Base interactions energy: -397.172 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.056 local terms energy: -152.779793 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -48.575 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: 227 Temperature: 1.000000 Total energy: -543.530602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.530602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.910900 (E_RNA) where: Base-Base interactions energy: -381.064 where: short stacking energy: -146.732 Base-Backbone interact. energy: -0.002 local terms energy: -162.845190 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -47.158 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: 227 Temperature: 1.050000 Total energy: -524.917408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.917408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.267856 (E_RNA) where: Base-Base interactions energy: -375.338 where: short stacking energy: -142.591 Base-Backbone interact. energy: -0.071 local terms energy: -149.859488 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -539.271289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.271289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.802059 (E_RNA) where: Base-Base interactions energy: -381.268 where: short stacking energy: -146.989 Base-Backbone interact. energy: -0.001 local terms energy: -158.532368 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -502.698438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.698438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.903204 (E_RNA) where: Base-Base interactions energy: -351.932 where: short stacking energy: -140.505 Base-Backbone interact. energy: -0.257 local terms energy: -151.176846 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -506.007923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.007923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.863813 (E_RNA) where: Base-Base interactions energy: -362.577 where: short stacking energy: -138.614 Base-Backbone interact. energy: -0.023 local terms energy: -144.264454 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -501.005120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.005120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.531010 (E_RNA) where: Base-Base interactions energy: -351.127 where: short stacking energy: -136.474 Base-Backbone interact. energy: -0.094 local terms energy: -150.309510 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -43.467 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: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -506.587660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.587660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.068749 (E_RNA) where: Base-Base interactions energy: -362.021 where: short stacking energy: -144.234 Base-Backbone interact. energy: -0.001 local terms energy: -146.838934 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -45.502 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -460.175868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.175868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.522066 (E_RNA) where: Base-Base interactions energy: -340.669 where: short stacking energy: -118.927 Base-Backbone interact. energy: -0.011 local terms energy: -119.842152 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -42.439 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: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -556.982720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.982720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.228407 (E_RNA) where: Base-Base interactions energy: -394.107 where: short stacking energy: -155.176 Base-Backbone interact. energy: -0.002 local terms energy: -163.120101 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -51.050 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: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -556.929752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.929752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.030326 (E_RNA) where: Base-Base interactions energy: -398.624 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.004 local terms energy: -158.661925 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -541.441483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.441483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.666111 (E_RNA) where: Base-Base interactions energy: -388.704 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.109 local terms energy: -152.852705 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -47.509 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: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -541.962198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.962198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.498953 (E_RNA) where: Base-Base interactions energy: -388.321 where: short stacking energy: -158.756 Base-Backbone interact. energy: -0.043 local terms energy: -154.135115 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -548.828611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.828611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.289464 (E_RNA) where: Base-Base interactions energy: -382.347 where: short stacking energy: -147.394 Base-Backbone interact. energy: -0.000 local terms energy: -167.330042 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.461 (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: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -522.186850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.186850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.678466 (E_RNA) where: Base-Base interactions energy: -371.900 where: short stacking energy: -147.384 Base-Backbone interact. energy: -0.006 local terms energy: -150.772710 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -518.326844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.326844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.635503 (E_RNA) where: Base-Base interactions energy: -361.298 where: short stacking energy: -143.696 Base-Backbone interact. energy: -0.014 local terms energy: -160.229269 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.906 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -503.124218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.124218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.470210 (E_RNA) where: Base-Base interactions energy: -365.220 where: short stacking energy: -136.032 Base-Backbone interact. energy: -0.053 local terms energy: -138.196597 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -44.978 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: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -461.527331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.527331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.798282 (E_RNA) where: Base-Base interactions energy: -336.641 where: short stacking energy: -131.296 Base-Backbone interact. energy: -0.131 local terms energy: -130.026341 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 5.271 (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: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -481.149629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.149629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.867273 (E_RNA) where: Base-Base interactions energy: -353.003 where: short stacking energy: -139.490 Base-Backbone interact. energy: -0.126 local terms energy: -129.516922 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -561.998036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.998036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.336783 (E_RNA) where: Base-Base interactions energy: -396.676 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.086 local terms energy: -165.575293 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -50.658 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: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -555.666501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.666501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.219974 (E_RNA) where: Base-Base interactions energy: -402.307 where: short stacking energy: -158.622 Base-Backbone interact. energy: -0.006 local terms energy: -153.907354 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -541.224015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.224015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.478293 (E_RNA) where: Base-Base interactions energy: -380.814 where: short stacking energy: -145.176 Base-Backbone interact. energy: -0.003 local terms energy: -160.775959 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -535.001645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.001645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.178690 (E_RNA) where: Base-Base interactions energy: -385.091 where: short stacking energy: -150.367 Base-Backbone interact. energy: -0.001 local terms energy: -150.086114 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -524.370865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.370865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.849530 (E_RNA) where: Base-Base interactions energy: -378.392 where: short stacking energy: -150.894 Base-Backbone interact. energy: -0.188 local terms energy: -146.269522 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -45.786 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: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -511.877655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.877655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.301106 (E_RNA) where: Base-Base interactions energy: -383.262 where: short stacking energy: -150.103 Base-Backbone interact. energy: -0.049 local terms energy: -128.989954 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -47.205 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: 229 Temperature: 1.200000 Total energy: -518.412404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.412404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.693305 (E_RNA) where: Base-Base interactions energy: -364.549 where: short stacking energy: -145.382 Base-Backbone interact. energy: -0.014 local terms energy: -154.129987 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -46.926 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: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -502.307347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.307347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.014584 (E_RNA) where: Base-Base interactions energy: -370.933 where: short stacking energy: -136.047 Base-Backbone interact. energy: -0.092 local terms energy: -131.989342 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -455.542410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.542410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.860682 (E_RNA) where: Base-Base interactions energy: -326.206 where: short stacking energy: -116.806 Base-Backbone interact. energy: -0.191 local terms energy: -130.463854 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -38.478 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: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -498.220741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.220741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.572908 (E_RNA) where: Base-Base interactions energy: -359.069 where: short stacking energy: -139.383 Base-Backbone interact. energy: -0.009 local terms energy: -139.495157 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -45.389 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: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -561.731814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.731814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.982606 (E_RNA) where: Base-Base interactions energy: -396.847 where: short stacking energy: -153.548 Base-Backbone interact. energy: -0.001 local terms energy: -165.134965 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -51.546 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: 230 Temperature: 0.950000 Total energy: -553.801440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.801440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.958459 (E_RNA) where: Base-Base interactions energy: -391.387 where: short stacking energy: -154.688 Base-Backbone interact. energy: -0.003 local terms energy: -162.567957 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -48.208 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: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -545.158545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.158545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.858330 (E_RNA) where: Base-Base interactions energy: -383.338 where: short stacking energy: -148.869 Base-Backbone interact. energy: -0.003 local terms energy: -162.517222 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -521.812324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.812324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.939835 (E_RNA) where: Base-Base interactions energy: -374.832 where: short stacking energy: -146.171 Base-Backbone interact. energy: -0.002 local terms energy: -147.153923 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.128 (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: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -513.503897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.503897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.781282 (E_RNA) where: Base-Base interactions energy: -371.127 where: short stacking energy: -141.795 Base-Backbone interact. energy: -0.014 local terms energy: -142.640450 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -524.930788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.930788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.587811 (E_RNA) where: Base-Base interactions energy: -377.343 where: short stacking energy: -141.838 Base-Backbone interact. energy: -0.085 local terms energy: -148.159805 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -509.901401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.901401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.692495 (E_RNA) where: Base-Base interactions energy: -361.976 where: short stacking energy: -143.017 Base-Backbone interact. energy: -0.014 local terms energy: -148.701817 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -504.634093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.634093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.767254 (E_RNA) where: Base-Base interactions energy: -357.101 where: short stacking energy: -135.116 Base-Backbone interact. energy: -0.284 local terms energy: -147.382741 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -45.627 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: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -501.937601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.937601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.785268 (E_RNA) where: Base-Base interactions energy: -366.714 where: short stacking energy: -141.254 Base-Backbone interact. energy: -0.042 local terms energy: -136.029183 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -474.029004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.029004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.601552 (E_RNA) where: Base-Base interactions energy: -346.464 where: short stacking energy: -137.498 Base-Backbone interact. energy: -0.390 local terms energy: -130.748231 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -556.961144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.961144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.226350 (E_RNA) where: Base-Base interactions energy: -396.525 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.001 local terms energy: -160.909850 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -538.123846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.123846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.628789 (E_RNA) where: Base-Base interactions energy: -388.759 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.003 local terms energy: -149.867109 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -548.802237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.802237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.451369 (E_RNA) where: Base-Base interactions energy: -387.901 where: short stacking energy: -154.322 Base-Backbone interact. energy: -0.016 local terms energy: -161.534099 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -48.317 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: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -532.027360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.027360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.409096 (E_RNA) where: Base-Base interactions energy: -382.433 where: short stacking energy: -149.784 Base-Backbone interact. energy: -0.110 local terms energy: -149.866671 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -529.896117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.896117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.007897 (E_RNA) where: Base-Base interactions energy: -375.483 where: short stacking energy: -147.833 Base-Backbone interact. energy: -0.428 local terms energy: -154.096593 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -50.325 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: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -526.813920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.813920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.737343 (E_RNA) where: Base-Base interactions energy: -378.639 where: short stacking energy: -150.933 Base-Backbone interact. energy: -0.022 local terms energy: -149.076301 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -49.766 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: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -511.206858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.206858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.456971 (E_RNA) where: Base-Base interactions energy: -361.516 where: short stacking energy: -134.176 Base-Backbone interact. energy: -0.061 local terms energy: -150.345442 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -514.223474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.223474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.583516 (E_RNA) where: Base-Base interactions energy: -361.876 where: short stacking energy: -146.013 Base-Backbone interact. energy: -0.307 local terms energy: -152.400649 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -46.113 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: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -483.689593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.689593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.182656 (E_RNA) where: Base-Base interactions energy: -339.896 where: short stacking energy: -124.304 Base-Backbone interact. energy: 0.254 local terms energy: -144.540563 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -46.619 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: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -456.174833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.174833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.306663 (E_RNA) where: Base-Base interactions energy: -332.363 where: short stacking energy: -130.284 Base-Backbone interact. energy: -0.019 local terms energy: -126.924488 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -557.169894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.169894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.348629 (E_RNA) where: Base-Base interactions energy: -391.817 where: short stacking energy: -157.248 Base-Backbone interact. energy: -0.056 local terms energy: -165.475556 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -49.929 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: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -555.937817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.937817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.086783 (E_RNA) where: Base-Base interactions energy: -395.514 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.064 local terms energy: -160.508432 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -48.327 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: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -534.419385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.419385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.849037 (E_RNA) where: Base-Base interactions energy: -381.500 where: short stacking energy: -151.995 Base-Backbone interact. energy: -0.028 local terms energy: -153.321510 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -45.378 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: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -536.292646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.292646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.902224 (E_RNA) where: Base-Base interactions energy: -374.501 where: short stacking energy: -150.753 Base-Backbone interact. energy: -0.003 local terms energy: -162.397572 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -540.628036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.628036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.930321 (E_RNA) where: Base-Base interactions energy: -385.325 where: short stacking energy: -157.965 Base-Backbone interact. energy: -0.006 local terms energy: -155.599261 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -50.802 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: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -524.482611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.482611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.751564 (E_RNA) where: Base-Base interactions energy: -389.283 where: short stacking energy: -147.896 Base-Backbone interact. energy: -0.001 local terms energy: -135.467550 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -532.473106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.473106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.312389 (E_RNA) where: Base-Base interactions energy: -374.781 where: short stacking energy: -156.029 Base-Backbone interact. energy: -0.021 local terms energy: -158.510497 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -497.356193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.356193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.854412 (E_RNA) where: Base-Base interactions energy: -350.966 where: short stacking energy: -138.495 Base-Backbone interact. energy: -0.009 local terms energy: -146.879498 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -42.588 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: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -470.165993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.165993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.593410 (E_RNA) where: Base-Base interactions energy: -335.221 where: short stacking energy: -120.714 Base-Backbone interact. energy: -0.006 local terms energy: -135.366998 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -38.188 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: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -498.657601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.657601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.273759 (E_RNA) where: Base-Base interactions energy: -361.098 where: short stacking energy: -140.331 Base-Backbone interact. energy: -0.001 local terms energy: -138.174591 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -47.590 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: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -561.907859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.907859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.126444 (E_RNA) where: Base-Base interactions energy: -404.736 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.001 local terms energy: -157.389962 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -50.106 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: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -549.592114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.592114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.862675 (E_RNA) where: Base-Base interactions energy: -391.206 where: short stacking energy: -153.545 Base-Backbone interact. energy: -0.005 local terms energy: -158.651151 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -48.990 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: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -547.392562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.392562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.940236 (E_RNA) where: Base-Base interactions energy: -387.953 where: short stacking energy: -148.084 Base-Backbone interact. energy: -0.002 local terms energy: -159.985139 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -49.422 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: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -535.082643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.082643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.710268 (E_RNA) where: Base-Base interactions energy: -379.749 where: short stacking energy: -148.533 Base-Backbone interact. energy: -0.002 local terms energy: -155.958399 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -46.784 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: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -529.749664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.749664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.967619 (E_RNA) where: Base-Base interactions energy: -379.329 where: short stacking energy: -149.003 Base-Backbone interact. energy: -0.003 local terms energy: -150.635508 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -520.761279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.761279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.373532 (E_RNA) where: Base-Base interactions energy: -378.104 where: short stacking energy: -148.713 Base-Backbone interact. energy: -0.031 local terms energy: -143.238116 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -511.075833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.075833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.260731 (E_RNA) where: Base-Base interactions energy: -369.054 where: short stacking energy: -141.474 Base-Backbone interact. energy: -0.167 local terms energy: -142.040558 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -45.546 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: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -510.797106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.797106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.152204 (E_RNA) where: Base-Base interactions energy: -362.357 where: short stacking energy: -139.628 Base-Backbone interact. energy: -0.001 local terms energy: -148.803905 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -482.263680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.263680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.816692 (E_RNA) where: Base-Base interactions energy: -364.094 where: short stacking energy: -136.158 Base-Backbone interact. energy: -0.022 local terms energy: -118.701135 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -42.918 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: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -491.923162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.923162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.119981 (E_RNA) where: Base-Base interactions energy: -359.383 where: short stacking energy: -129.708 Base-Backbone interact. energy: -0.005 local terms energy: -134.282479 where: bonds (distance) C4'-P energy: -8.721 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -557.719525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.719525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.790251 (E_RNA) where: Base-Base interactions energy: -395.815 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.070 local terms energy: -161.905528 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -51.469 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: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -560.654862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.654862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.155627 (E_RNA) where: Base-Base interactions energy: -393.881 where: short stacking energy: -158.316 Base-Backbone interact. energy: -0.000 local terms energy: -167.274422 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -51.476 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: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -545.777959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.777959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.963983 (E_RNA) where: Base-Base interactions energy: -387.052 where: short stacking energy: -152.364 Base-Backbone interact. energy: -0.301 local terms energy: -158.610292 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -529.256643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.256643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.618905 (E_RNA) where: Base-Base interactions energy: -383.278 where: short stacking energy: -146.689 Base-Backbone interact. energy: -0.001 local terms energy: -146.339958 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -45.281 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: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -529.523296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.523296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.178162 (E_RNA) where: Base-Base interactions energy: -371.958 where: short stacking energy: -146.551 Base-Backbone interact. energy: -0.093 local terms energy: -158.127307 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -520.981620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.981620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.271677 (E_RNA) where: Base-Base interactions energy: -376.256 where: short stacking energy: -146.720 Base-Backbone interact. energy: -0.004 local terms energy: -145.011789 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -47.404 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: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -502.501124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.501124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.673290 (E_RNA) where: Base-Base interactions energy: -354.645 where: short stacking energy: -132.623 Base-Backbone interact. energy: -0.668 local terms energy: -148.400766 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -513.527538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.527538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.632193 (E_RNA) where: Base-Base interactions energy: -371.974 where: short stacking energy: -142.566 Base-Backbone interact. energy: -0.309 local terms energy: -141.349598 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -44.004 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: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -483.715112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.715112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.702281 (E_RNA) where: Base-Base interactions energy: -355.483 where: short stacking energy: -144.708 Base-Backbone interact. energy: -0.215 local terms energy: -129.019361 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -457.822328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.822328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.098212 (E_RNA) where: Base-Base interactions energy: -342.799 where: short stacking energy: -123.067 Base-Backbone interact. energy: -0.150 local terms energy: -119.068271 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.919 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -568.418704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.418704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.640302 (E_RNA) where: Base-Base interactions energy: -402.348 where: short stacking energy: -164.712 Base-Backbone interact. energy: -0.008 local terms energy: -166.283823 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -48.694 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: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -548.941414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.941414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.289135 (E_RNA) where: Base-Base interactions energy: -390.844 where: short stacking energy: -156.221 Base-Backbone interact. energy: -0.027 local terms energy: -158.418478 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -51.232 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: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -549.796844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.796844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.245246 (E_RNA) where: Base-Base interactions energy: -391.515 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.010 local terms energy: -158.720451 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -50.598 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: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -542.010178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.010178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.277615 (E_RNA) where: Base-Base interactions energy: -392.090 where: short stacking energy: -156.256 Base-Backbone interact. energy: -0.004 local terms energy: -150.184133 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -49.905 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: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -529.839128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.839128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.434704 (E_RNA) where: Base-Base interactions energy: -378.212 where: short stacking energy: -149.181 Base-Backbone interact. energy: -0.003 local terms energy: -152.219797 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -514.586124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.586124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.645829 (E_RNA) where: Base-Base interactions energy: -369.532 where: short stacking energy: -146.993 Base-Backbone interact. energy: -0.826 local terms energy: -145.288689 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -45.339 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: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -505.575189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.575189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.993519 (E_RNA) where: Base-Base interactions energy: -359.962 where: short stacking energy: -142.471 Base-Backbone interact. energy: -0.098 local terms energy: -146.825448 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -493.013154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.013154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.297503 (E_RNA) where: Base-Base interactions energy: -360.999 where: short stacking energy: -136.410 Base-Backbone interact. energy: -0.020 local terms energy: -132.277973 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -44.062 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: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -508.407928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.407928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.610759 (E_RNA) where: Base-Base interactions energy: -372.187 where: short stacking energy: -146.462 Base-Backbone interact. energy: -0.030 local terms energy: -136.393840 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -45.746 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: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -486.281600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.281600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.616711 (E_RNA) where: Base-Base interactions energy: -357.469 where: short stacking energy: -135.674 Base-Backbone interact. energy: -0.008 local terms energy: -132.518717 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.379 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -558.989377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.989377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.158190 (E_RNA) where: Base-Base interactions energy: -405.614 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.002 local terms energy: -153.542430 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -49.108 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: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -555.047940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.047940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.479723 (E_RNA) where: Base-Base interactions energy: -394.393 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.011 local terms energy: -161.075700 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -540.572069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.572069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.964949 (E_RNA) where: Base-Base interactions energy: -391.412 where: short stacking energy: -152.877 Base-Backbone interact. energy: -0.583 local terms energy: -148.970113 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -541.286818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.286818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.143979 (E_RNA) where: Base-Base interactions energy: -390.923 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.215 local terms energy: -151.005920 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -527.651065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.651065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.901775 (E_RNA) where: Base-Base interactions energy: -382.807 where: short stacking energy: -153.595 Base-Backbone interact. energy: -0.003 local terms energy: -145.091626 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -516.577813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.577813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.824647 (E_RNA) where: Base-Base interactions energy: -373.420 where: short stacking energy: -143.976 Base-Backbone interact. energy: -0.018 local terms energy: -143.386352 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -46.645 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: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -496.259479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.259479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.082208 (E_RNA) where: Base-Base interactions energy: -362.084 where: short stacking energy: -150.442 Base-Backbone interact. energy: -0.197 local terms energy: -134.801129 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -501.989467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.989467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.285723 (E_RNA) where: Base-Base interactions energy: -376.440 where: short stacking energy: -147.951 Base-Backbone interact. energy: 2.037 local terms energy: -127.883121 where: bonds (distance) C4'-P energy: -9.868 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -47.724 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: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -487.698042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.698042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.817940 (E_RNA) where: Base-Base interactions energy: -352.369 where: short stacking energy: -133.811 Base-Backbone interact. energy: -0.003 local terms energy: -135.763468 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -479.161752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.161752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.847870 (E_RNA) where: Base-Base interactions energy: -356.483 where: short stacking energy: -142.334 Base-Backbone interact. energy: 0.697 local terms energy: -124.061134 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -570.015720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.015720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.218298 (E_RNA) where: Base-Base interactions energy: -407.985 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.001 local terms energy: -162.231938 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -51.275 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: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -553.656667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.656667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.941818 (E_RNA) where: Base-Base interactions energy: -391.471 where: short stacking energy: -155.495 Base-Backbone interact. energy: -0.001 local terms energy: -162.469719 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -534.541817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.541817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.887677 (E_RNA) where: Base-Base interactions energy: -385.334 where: short stacking energy: -152.096 Base-Backbone interact. energy: -0.007 local terms energy: -149.546756 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -45.636 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: 237 Temperature: 1.050000 Total energy: -542.675835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.675835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.159306 (E_RNA) where: Base-Base interactions energy: -388.869 where: short stacking energy: -152.258 Base-Backbone interact. energy: -0.002 local terms energy: -154.288528 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -522.668102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.668102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.936744 (E_RNA) where: Base-Base interactions energy: -379.396 where: short stacking energy: -146.466 Base-Backbone interact. energy: -0.159 local terms energy: -144.374910 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -506.947272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.947272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.334210 (E_RNA) where: Base-Base interactions energy: -359.151 where: short stacking energy: -143.817 Base-Backbone interact. energy: -0.096 local terms energy: -148.086887 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -45.447 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: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -515.198034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.198034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.512469 (E_RNA) where: Base-Base interactions energy: -373.490 where: short stacking energy: -144.089 Base-Backbone interact. energy: -0.062 local terms energy: -143.197470 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -505.039528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.039528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.408570 (E_RNA) where: Base-Base interactions energy: -359.265 where: short stacking energy: -139.487 Base-Backbone interact. energy: -0.001 local terms energy: -146.142764 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -500.628480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.628480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.013133 (E_RNA) where: Base-Base interactions energy: -353.260 where: short stacking energy: -134.519 Base-Backbone interact. energy: -0.004 local terms energy: -147.748448 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -492.507966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.507966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.111714 (E_RNA) where: Base-Base interactions energy: -366.013 where: short stacking energy: -139.393 Base-Backbone interact. energy: -0.051 local terms energy: -128.720262 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -566.279379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.279379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.482072 (E_RNA) where: Base-Base interactions energy: -395.729 where: short stacking energy: -163.772 Base-Backbone interact. energy: -0.002 local terms energy: -170.750726 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -544.857956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.857956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.180386 (E_RNA) where: Base-Base interactions energy: -386.035 where: short stacking energy: -152.268 Base-Backbone interact. energy: -0.082 local terms energy: -159.063558 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -45.994 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: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -541.249470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.249470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.077166 (E_RNA) where: Base-Base interactions energy: -389.581 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.002 local terms energy: -152.494766 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -548.653535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.653535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.797204 (E_RNA) where: Base-Base interactions energy: -395.734 where: short stacking energy: -154.321 Base-Backbone interact. energy: -0.736 local terms energy: -152.326620 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -47.956 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: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -517.204333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.204333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.623432 (E_RNA) where: Base-Base interactions energy: -371.097 where: short stacking energy: -147.829 Base-Backbone interact. energy: -0.120 local terms energy: -146.406388 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -519.306102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.306102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.834274 (E_RNA) where: Base-Base interactions energy: -375.307 where: short stacking energy: -146.143 Base-Backbone interact. energy: -0.026 local terms energy: -144.532703 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -513.111702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.111702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.301895 (E_RNA) where: Base-Base interactions energy: -368.267 where: short stacking energy: -140.408 Base-Backbone interact. energy: -0.098 local terms energy: -145.101040 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -511.078775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.078775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.258867 (E_RNA) where: Base-Base interactions energy: -379.065 where: short stacking energy: -147.062 Base-Backbone interact. energy: -0.615 local terms energy: -131.578585 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -44.753 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: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -490.525601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.525601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.365398 (E_RNA) where: Base-Base interactions energy: -356.596 where: short stacking energy: -145.225 Base-Backbone interact. energy: -0.314 local terms energy: -134.455231 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -48.204 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: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -499.908529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.908529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.560011 (E_RNA) where: Base-Base interactions energy: -364.767 where: short stacking energy: -145.171 Base-Backbone interact. energy: 1.164 local terms energy: -136.956961 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -560.992548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.992548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.492483 (E_RNA) where: Base-Base interactions energy: -398.441 where: short stacking energy: -159.958 Base-Backbone interact. energy: -0.000 local terms energy: -163.051495 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -49.745 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: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -549.977346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.977346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.156419 (E_RNA) where: Base-Base interactions energy: -394.603 where: short stacking energy: -158.010 Base-Backbone interact. energy: -0.158 local terms energy: -155.394917 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -48.304 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: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -538.616673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.616673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.457577 (E_RNA) where: Base-Base interactions energy: -384.922 where: short stacking energy: -155.080 Base-Backbone interact. energy: -0.018 local terms energy: -155.472757 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -538.150883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.150883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.324459 (E_RNA) where: Base-Base interactions energy: -385.311 where: short stacking energy: -153.357 Base-Backbone interact. energy: -0.001 local terms energy: -153.011976 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -49.643 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: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -528.408689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.408689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.731381 (E_RNA) where: Base-Base interactions energy: -379.142 where: short stacking energy: -152.217 Base-Backbone interact. energy: -0.001 local terms energy: -149.588132 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -49.119 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: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -521.442021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.442021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.061335 (E_RNA) where: Base-Base interactions energy: -371.277 where: short stacking energy: -146.507 Base-Backbone interact. energy: -0.004 local terms energy: -150.780669 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -45.833 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: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -522.529318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.529318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.371595 (E_RNA) where: Base-Base interactions energy: -376.617 where: short stacking energy: -151.326 Base-Backbone interact. energy: -0.001 local terms energy: -146.933507 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -521.240921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.240921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.552993 (E_RNA) where: Base-Base interactions energy: -370.685 where: short stacking energy: -153.533 Base-Backbone interact. energy: -0.024 local terms energy: -151.695231 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -499.296712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.296712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.824651 (E_RNA) where: Base-Base interactions energy: -365.057 where: short stacking energy: -138.590 Base-Backbone interact. energy: -0.027 local terms energy: -134.740411 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -43.534 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: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -493.931998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.931998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.726038 (E_RNA) where: Base-Base interactions energy: -361.438 where: short stacking energy: -140.137 Base-Backbone interact. energy: -0.031 local terms energy: -133.257189 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -48.024 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: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -558.863655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.863655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.922914 (E_RNA) where: Base-Base interactions energy: -399.723 where: short stacking energy: -158.962 Base-Backbone interact. energy: -0.001 local terms energy: -159.199207 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.181 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: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -563.812458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.812458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.983429 (E_RNA) where: Base-Base interactions energy: -395.534 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.003 local terms energy: -168.447026 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -50.737 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: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -531.688744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.688744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.796357 (E_RNA) where: Base-Base interactions energy: -379.210 where: short stacking energy: -147.536 Base-Backbone interact. energy: -0.001 local terms energy: -152.584756 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.313 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: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -519.013048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.013048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.334364 (E_RNA) where: Base-Base interactions energy: -370.816 where: short stacking energy: -145.036 Base-Backbone interact. energy: -0.003 local terms energy: -149.101512 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -522.416091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.416091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.877886 (E_RNA) where: Base-Base interactions energy: -374.985 where: short stacking energy: -148.677 Base-Backbone interact. energy: -0.007 local terms energy: -147.886178 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -43.606 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: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -529.450723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.450723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.764028 (E_RNA) where: Base-Base interactions energy: -381.588 where: short stacking energy: -148.220 Base-Backbone interact. energy: 0.843 local terms energy: -149.019121 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -48.012 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: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -512.956305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.956305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.426178 (E_RNA) where: Base-Base interactions energy: -367.169 where: short stacking energy: -146.624 Base-Backbone interact. energy: -0.003 local terms energy: -146.254245 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -499.721763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.721763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.112185 (E_RNA) where: Base-Base interactions energy: -357.151 where: short stacking energy: -138.083 Base-Backbone interact. energy: -0.037 local terms energy: -142.924025 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -44.265 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: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -500.494346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.494346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.177633 (E_RNA) where: Base-Base interactions energy: -363.256 where: short stacking energy: -148.974 Base-Backbone interact. energy: -0.100 local terms energy: -137.822346 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -45.060 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: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -500.517734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.517734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.013356 (E_RNA) where: Base-Base interactions energy: -361.073 where: short stacking energy: -144.942 Base-Backbone interact. energy: -0.001 local terms energy: -139.939246 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -47.276 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: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -560.252502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.252502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.520059 (E_RNA) where: Base-Base interactions energy: -395.105 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.001 local terms energy: -165.414534 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -563.996348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.996348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.165148 (E_RNA) where: Base-Base interactions energy: -399.330 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.356 local terms energy: -164.479562 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -50.515 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: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -546.280988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.280988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.682443 (E_RNA) where: Base-Base interactions energy: -389.071 where: short stacking energy: -153.901 Base-Backbone interact. energy: -0.086 local terms energy: -157.524982 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -48.253 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: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -535.506291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.506291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.697471 (E_RNA) where: Base-Base interactions energy: -385.398 where: short stacking energy: -154.098 Base-Backbone interact. energy: -0.166 local terms energy: -151.391224 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -538.138075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.138075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.497860 (E_RNA) where: Base-Base interactions energy: -380.149 where: short stacking energy: -146.337 Base-Backbone interact. energy: -0.010 local terms energy: -158.348971 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -517.971911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.971911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.344243 (E_RNA) where: Base-Base interactions energy: -369.630 where: short stacking energy: -138.885 Base-Backbone interact. energy: -0.228 local terms energy: -148.485893 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -44.715 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: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -508.946662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.946662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.283559 (E_RNA) where: Base-Base interactions energy: -373.028 where: short stacking energy: -146.705 Base-Backbone interact. energy: -0.011 local terms energy: -136.244149 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -46.395 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: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -496.567248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.567248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.863944 (E_RNA) where: Base-Base interactions energy: -369.394 where: short stacking energy: -148.001 Base-Backbone interact. energy: -0.123 local terms energy: -127.346545 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -10.760 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -44.510 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: 241 Temperature: 1.300000 Total energy: -498.604512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.604512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.959216 (E_RNA) where: Base-Base interactions energy: -351.828 where: short stacking energy: -132.454 Base-Backbone interact. energy: -0.165 local terms energy: -146.965816 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -470.592001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.592001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.344933 (E_RNA) where: Base-Base interactions energy: -353.224 where: short stacking energy: -137.725 Base-Backbone interact. energy: -0.329 local terms energy: -118.791319 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -560.252254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.252254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.479368 (E_RNA) where: Base-Base interactions energy: -403.331 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.096 local terms energy: -157.052467 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -553.740439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.740439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.906009 (E_RNA) where: Base-Base interactions energy: -394.249 where: short stacking energy: -164.797 Base-Backbone interact. energy: -0.001 local terms energy: -160.859820 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -554.947590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.947590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.143605 (E_RNA) where: Base-Base interactions energy: -393.342 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.001 local terms energy: -161.800716 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -527.260414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.260414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.745420 (E_RNA) where: Base-Base interactions energy: -373.270 where: short stacking energy: -138.079 Base-Backbone interact. energy: -0.093 local terms energy: -156.404869 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -44.140 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -534.873580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.873580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.616649 (E_RNA) where: Base-Base interactions energy: -392.023 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.001 local terms energy: -144.827493 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -533.125303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.125303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.871122 (E_RNA) where: Base-Base interactions energy: -377.774 where: short stacking energy: -150.834 Base-Backbone interact. energy: -0.240 local terms energy: -155.857028 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -49.977 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: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -509.318953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.318953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.190573 (E_RNA) where: Base-Base interactions energy: -373.102 where: short stacking energy: -136.856 Base-Backbone interact. energy: -0.043 local terms energy: -137.045829 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -491.266192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.266192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.813116 (E_RNA) where: Base-Base interactions energy: -360.249 where: short stacking energy: -139.472 Base-Backbone interact. energy: -0.053 local terms energy: -131.511452 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -40.851 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: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -486.422014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.422014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.084173 (E_RNA) where: Base-Base interactions energy: -348.667 where: short stacking energy: -128.056 Base-Backbone interact. energy: -0.063 local terms energy: -138.354336 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -491.820688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.820688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.929863 (E_RNA) where: Base-Base interactions energy: -365.606 where: short stacking energy: -142.550 Base-Backbone interact. energy: -0.004 local terms energy: -127.319803 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -564.648006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.648006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.986790 (E_RNA) where: Base-Base interactions energy: -402.113 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.016 local terms energy: -162.857851 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -48.526 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: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -554.534403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.534403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.875558 (E_RNA) where: Base-Base interactions energy: -395.450 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.002 local terms energy: -159.424321 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -45.530 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: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -541.810573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.810573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.271610 (E_RNA) where: Base-Base interactions energy: -390.951 where: short stacking energy: -158.032 Base-Backbone interact. energy: -0.011 local terms energy: -151.309556 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -49.852 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: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -553.189637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.189637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.602368 (E_RNA) where: Base-Base interactions energy: -388.246 where: short stacking energy: -144.074 Base-Backbone interact. energy: -0.002 local terms energy: -165.354171 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -49.372 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: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -523.711339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.711339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.397225 (E_RNA) where: Base-Base interactions energy: -372.857 where: short stacking energy: -145.368 Base-Backbone interact. energy: -0.011 local terms energy: -151.529089 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -521.733381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.733381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.118590 (E_RNA) where: Base-Base interactions energy: -382.999 where: short stacking energy: -151.158 Base-Backbone interact. energy: -0.044 local terms energy: -139.076000 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -526.115042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.115042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.410286 (E_RNA) where: Base-Base interactions energy: -378.950 where: short stacking energy: -151.888 Base-Backbone interact. energy: -0.174 local terms energy: -147.285979 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -48.665 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: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -518.716157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.716157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.570341 (E_RNA) where: Base-Base interactions energy: -370.273 where: short stacking energy: -142.282 Base-Backbone interact. energy: -0.019 local terms energy: -149.278151 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -500.703413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.703413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.041117 (E_RNA) where: Base-Base interactions energy: -366.430 where: short stacking energy: -145.229 Base-Backbone interact. energy: -0.006 local terms energy: -134.955158 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -498.901831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.901831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.321684 (E_RNA) where: Base-Base interactions energy: -362.966 where: short stacking energy: -138.425 Base-Backbone interact. energy: -0.003 local terms energy: -136.351844 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -45.779 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: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -556.226467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.226467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.490690 (E_RNA) where: Base-Base interactions energy: -396.056 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.241 local terms energy: -160.193688 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -552.500991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.500991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.723399 (E_RNA) where: Base-Base interactions energy: -394.423 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.000 local terms energy: -158.300102 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -51.692 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: 244 Temperature: 1.000000 Total energy: -547.537605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.537605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.884537 (E_RNA) where: Base-Base interactions energy: -388.959 where: short stacking energy: -151.733 Base-Backbone interact. energy: -0.022 local terms energy: -158.903669 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -535.219648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.219648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.410959 (E_RNA) where: Base-Base interactions energy: -382.813 where: short stacking energy: -149.235 Base-Backbone interact. energy: -0.576 local terms energy: -152.022297 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -518.449754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.449754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.873601 (E_RNA) where: Base-Base interactions energy: -374.028 where: short stacking energy: -141.282 Base-Backbone interact. energy: -0.723 local terms energy: -144.122298 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -518.790210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.790210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.923946 (E_RNA) where: Base-Base interactions energy: -363.180 where: short stacking energy: -140.286 Base-Backbone interact. energy: -0.003 local terms energy: -155.741113 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -517.124907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.124907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.654594 (E_RNA) where: Base-Base interactions energy: -370.757 where: short stacking energy: -140.865 Base-Backbone interact. energy: -0.013 local terms energy: -146.884240 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -498.120863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.120863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.397099 (E_RNA) where: Base-Base interactions energy: -356.047 where: short stacking energy: -142.401 Base-Backbone interact. energy: -0.006 local terms energy: -142.899829 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -488.230178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.230178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.585017 (E_RNA) where: Base-Base interactions energy: -365.992 where: short stacking energy: -137.256 Base-Backbone interact. energy: 0.324 local terms energy: -122.917062 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -473.170595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.170595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.686311 (E_RNA) where: Base-Base interactions energy: -339.426 where: short stacking energy: -125.595 Base-Backbone interact. energy: -0.947 local terms energy: -133.942015 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -551.621623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.621623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.118479 (E_RNA) where: Base-Base interactions energy: -392.046 where: short stacking energy: -156.051 Base-Backbone interact. energy: -0.031 local terms energy: -160.040969 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -46.909 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: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -560.456970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.456970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.523136 (E_RNA) where: Base-Base interactions energy: -396.938 where: short stacking energy: -149.697 Base-Backbone interact. energy: -0.001 local terms energy: -163.583934 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -49.472 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: 245 Temperature: 1.000000 Total energy: -542.824343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.824343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.208187 (E_RNA) where: Base-Base interactions energy: -386.981 where: short stacking energy: -151.424 Base-Backbone interact. energy: -0.003 local terms energy: -158.307840 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -530.268940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.268940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.653104 (E_RNA) where: Base-Base interactions energy: -377.697 where: short stacking energy: -151.355 Base-Backbone interact. energy: -0.003 local terms energy: -154.375311 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -516.257805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.257805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.796910 (E_RNA) where: Base-Base interactions energy: -361.343 where: short stacking energy: -139.792 Base-Backbone interact. energy: -0.004 local terms energy: -155.449486 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -519.869812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.869812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.390192 (E_RNA) where: Base-Base interactions energy: -374.442 where: short stacking energy: -150.710 Base-Backbone interact. energy: -0.007 local terms energy: -145.940869 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -509.057411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.057411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.745285 (E_RNA) where: Base-Base interactions energy: -372.351 where: short stacking energy: -145.408 Base-Backbone interact. energy: -0.192 local terms energy: -137.202462 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -42.204 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -507.786618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.786618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.166180 (E_RNA) where: Base-Base interactions energy: -356.122 where: short stacking energy: -144.924 Base-Backbone interact. energy: -0.001 local terms energy: -152.043048 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -47.646 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: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -482.044278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.044278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.303511 (E_RNA) where: Base-Base interactions energy: -359.942 where: short stacking energy: -136.863 Base-Backbone interact. energy: 0.074 local terms energy: -122.996375 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -492.302254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.302254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.106752 (E_RNA) where: Base-Base interactions energy: -357.092 where: short stacking energy: -138.191 Base-Backbone interact. energy: -0.055 local terms energy: -135.959277 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -42.338 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: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -554.497749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.497749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.526165 (E_RNA) where: Base-Base interactions energy: -391.357 where: short stacking energy: -154.686 Base-Backbone interact. energy: -0.096 local terms energy: -163.072888 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -551.371324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.371324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.735932 (E_RNA) where: Base-Base interactions energy: -388.038 where: short stacking energy: -153.060 Base-Backbone interact. energy: -0.005 local terms energy: -163.929301 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -53.079 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -535.812546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.812546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.892190 (E_RNA) where: Base-Base interactions energy: -387.847 where: short stacking energy: -152.635 Base-Backbone interact. energy: -0.014 local terms energy: -148.031097 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -48.814 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: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -545.342690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.342690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.559196 (E_RNA) where: Base-Base interactions energy: -385.724 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.001 local terms energy: -159.833852 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -51.765 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: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -535.807551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.807551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.235561 (E_RNA) where: Base-Base interactions energy: -375.146 where: short stacking energy: -149.251 Base-Backbone interact. energy: -0.000 local terms energy: -161.089219 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -50.741 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: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -520.925770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.925770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.082262 (E_RNA) where: Base-Base interactions energy: -378.506 where: short stacking energy: -151.655 Base-Backbone interact. energy: -0.008 local terms energy: -142.568827 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -46.421 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: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -514.990582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.990582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.475841 (E_RNA) where: Base-Base interactions energy: -370.306 where: short stacking energy: -143.821 Base-Backbone interact. energy: -0.242 local terms energy: -145.965117 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -497.937675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.937675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.599932 (E_RNA) where: Base-Base interactions energy: -367.617 where: short stacking energy: -141.831 Base-Backbone interact. energy: -0.645 local terms energy: -130.337963 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -42.843 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: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -495.149156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.149156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.031468 (E_RNA) where: Base-Base interactions energy: -360.163 where: short stacking energy: -134.771 Base-Backbone interact. energy: -0.001 local terms energy: -136.503953 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -499.921679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.921679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.054730 (E_RNA) where: Base-Base interactions energy: -361.303 where: short stacking energy: -136.704 Base-Backbone interact. energy: -0.001 local terms energy: -138.948205 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -549.202696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.202696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.426586 (E_RNA) where: Base-Base interactions energy: -397.848 where: short stacking energy: -155.650 Base-Backbone interact. energy: -0.220 local terms energy: -151.358736 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -555.449324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.449324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.531808 (E_RNA) where: Base-Base interactions energy: -389.740 where: short stacking energy: -158.521 Base-Backbone interact. energy: -0.593 local terms energy: -165.198512 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -51.861 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: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -533.839229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.839229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.071999 (E_RNA) where: Base-Base interactions energy: -377.780 where: short stacking energy: -148.371 Base-Backbone interact. energy: -0.041 local terms energy: -156.250526 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -537.186092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.186092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.481585 (E_RNA) where: Base-Base interactions energy: -373.321 where: short stacking energy: -142.749 Base-Backbone interact. energy: -0.002 local terms energy: -164.158587 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -532.158138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.158138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.689302 (E_RNA) where: Base-Base interactions energy: -376.669 where: short stacking energy: -148.415 Base-Backbone interact. energy: -0.021 local terms energy: -155.999648 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -530.790148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.790148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.932140 (E_RNA) where: Base-Base interactions energy: -382.085 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.083 local terms energy: -148.765022 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -50.203 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: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -516.123627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.123627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.267518 (E_RNA) where: Base-Base interactions energy: -372.563 where: short stacking energy: -148.035 Base-Backbone interact. energy: -0.632 local terms energy: -144.078624 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -498.177888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.177888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.766252 (E_RNA) where: Base-Base interactions energy: -352.879 where: short stacking energy: -139.833 Base-Backbone interact. energy: -0.003 local terms energy: -145.883528 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -477.218518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.218518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.651159 (E_RNA) where: Base-Base interactions energy: -345.336 where: short stacking energy: -129.298 Base-Backbone interact. energy: -0.022 local terms energy: -133.318178 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -499.616815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.616815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.944666 (E_RNA) where: Base-Base interactions energy: -363.066 where: short stacking energy: -136.759 Base-Backbone interact. energy: -0.073 local terms energy: -136.805830 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -557.100070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.100070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.670762 (E_RNA) where: Base-Base interactions energy: -392.401 where: short stacking energy: -162.180 Base-Backbone interact. energy: -0.127 local terms energy: -165.141959 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -542.283732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.283732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.474979 (E_RNA) where: Base-Base interactions energy: -385.488 where: short stacking energy: -151.482 Base-Backbone interact. energy: -0.010 local terms energy: -157.492958 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -555.467758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.467758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.821502 (E_RNA) where: Base-Base interactions energy: -394.898 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.001 local terms energy: -160.922507 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -519.410574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.410574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.770890 (E_RNA) where: Base-Base interactions energy: -369.563 where: short stacking energy: -140.090 Base-Backbone interact. energy: -0.073 local terms energy: -150.135507 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -538.599246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.599246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.710284 (E_RNA) where: Base-Base interactions energy: -385.814 where: short stacking energy: -152.196 Base-Backbone interact. energy: -0.124 local terms energy: -152.772398 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -48.919 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: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -526.847398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.847398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.318040 (E_RNA) where: Base-Base interactions energy: -376.223 where: short stacking energy: -148.163 Base-Backbone interact. energy: -0.016 local terms energy: -151.079602 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -503.839958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.839958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.137293 (E_RNA) where: Base-Base interactions energy: -367.667 where: short stacking energy: -142.375 Base-Backbone interact. energy: 0.693 local terms energy: -137.163003 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -504.594807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.594807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.486752 (E_RNA) where: Base-Base interactions energy: -359.082 where: short stacking energy: -141.950 Base-Backbone interact. energy: -0.337 local terms energy: -146.261948 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -501.376666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.376666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.721225 (E_RNA) where: Base-Base interactions energy: -361.814 where: short stacking energy: -144.236 Base-Backbone interact. energy: -0.281 local terms energy: -139.625744 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -43.009 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: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -489.328936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.328936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.637396 (E_RNA) where: Base-Base interactions energy: -359.161 where: short stacking energy: -136.882 Base-Backbone interact. energy: 0.116 local terms energy: -130.591438 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -43.208 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: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -553.617780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.617780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.136218 (E_RNA) where: Base-Base interactions energy: -393.047 where: short stacking energy: -154.617 Base-Backbone interact. energy: 0.043 local terms energy: -161.131793 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -548.119374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.119374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.388987 (E_RNA) where: Base-Base interactions energy: -384.275 where: short stacking energy: -156.473 Base-Backbone interact. energy: -0.003 local terms energy: -164.111082 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -49.620 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: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -543.664852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.664852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.988639 (E_RNA) where: Base-Base interactions energy: -386.134 where: short stacking energy: -154.234 Base-Backbone interact. energy: -0.042 local terms energy: -157.812051 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -49.965 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: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -529.291841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.291841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.675468 (E_RNA) where: Base-Base interactions energy: -378.405 where: short stacking energy: -147.026 Base-Backbone interact. energy: 0.521 local terms energy: -151.791622 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -46.316 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: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -527.672748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.672748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.782874 (E_RNA) where: Base-Base interactions energy: -385.529 where: short stacking energy: -153.291 Base-Backbone interact. energy: -0.461 local terms energy: -141.792672 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -51.024 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: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -519.865978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.865978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.287792 (E_RNA) where: Base-Base interactions energy: -380.184 where: short stacking energy: -150.881 Base-Backbone interact. energy: -0.001 local terms energy: -140.102386 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -48.246 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: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -510.002393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.002393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.657939 (E_RNA) where: Base-Base interactions energy: -368.809 where: short stacking energy: -137.852 Base-Backbone interact. energy: -0.012 local terms energy: -141.836562 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -491.061705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.061705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.856631 (E_RNA) where: Base-Base interactions energy: -353.024 where: short stacking energy: -140.210 Base-Backbone interact. energy: -0.082 local terms energy: -140.164412 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -490.128330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.128330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.682964 (E_RNA) where: Base-Base interactions energy: -361.080 where: short stacking energy: -138.881 Base-Backbone interact. energy: -0.003 local terms energy: -129.599355 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -484.312112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.312112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.557948 (E_RNA) where: Base-Base interactions energy: -359.630 where: short stacking energy: -136.393 Base-Backbone interact. energy: -0.045 local terms energy: -124.883233 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -565.531992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.531992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.016323 (E_RNA) where: Base-Base interactions energy: -397.691 where: short stacking energy: -156.026 Base-Backbone interact. energy: -0.041 local terms energy: -168.284156 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -47.533 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: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -548.227157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.227157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.352274 (E_RNA) where: Base-Base interactions energy: -393.241 where: short stacking energy: -153.978 Base-Backbone interact. energy: 0.765 local terms energy: -155.876624 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -51.466 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: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -542.973042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.973042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.126509 (E_RNA) where: Base-Base interactions energy: -384.774 where: short stacking energy: -148.210 Base-Backbone interact. energy: -0.245 local terms energy: -158.107827 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -537.876879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.876879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.151683 (E_RNA) where: Base-Base interactions energy: -395.574 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.242 local terms energy: -142.335764 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -519.160427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.160427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.277072 (E_RNA) where: Base-Base interactions energy: -367.681 where: short stacking energy: -147.642 Base-Backbone interact. energy: -0.075 local terms energy: -152.521160 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -534.288708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.288708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.814652 (E_RNA) where: Base-Base interactions energy: -374.167 where: short stacking energy: -147.777 Base-Backbone interact. energy: -0.001 local terms energy: -160.646607 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -48.894 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: 250 Temperature: 1.200000 Total energy: -510.707490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.707490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.492369 (E_RNA) where: Base-Base interactions energy: -373.690 where: short stacking energy: -149.343 Base-Backbone interact. energy: -0.002 local terms energy: -137.800613 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -498.614967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.614967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.776410 (E_RNA) where: Base-Base interactions energy: -358.112 where: short stacking energy: -141.550 Base-Backbone interact. energy: -0.082 local terms energy: -141.581785 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -47.076 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: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -480.381825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.381825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.817081 (E_RNA) where: Base-Base interactions energy: -354.655 where: short stacking energy: -139.038 Base-Backbone interact. energy: -0.000 local terms energy: -126.161500 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -490.669685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.669685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.129963 (E_RNA) where: Base-Base interactions energy: -347.500 where: short stacking energy: -128.649 Base-Backbone interact. energy: 0.303 local terms energy: -143.932533 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -40.268 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: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -567.002888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.002888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.164856 (E_RNA) where: Base-Base interactions energy: -398.702 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.000 local terms energy: -168.463009 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -53.128 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: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -553.266628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.266628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.317440 (E_RNA) where: Base-Base interactions energy: -398.905 where: short stacking energy: -157.728 Base-Backbone interact. energy: -0.013 local terms energy: -156.748277 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.349 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -550.380659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.380659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.053661 (E_RNA) where: Base-Base interactions energy: -386.999 where: short stacking energy: -152.887 Base-Backbone interact. energy: -0.030 local terms energy: -164.024247 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -534.041911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.041911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.431550 (E_RNA) where: Base-Base interactions energy: -378.540 where: short stacking energy: -150.324 Base-Backbone interact. energy: -0.282 local terms energy: -155.995173 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -526.733912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.733912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.009839 (E_RNA) where: Base-Base interactions energy: -374.267 where: short stacking energy: -146.873 Base-Backbone interact. energy: -0.014 local terms energy: -152.735031 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -525.761917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.761917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.199615 (E_RNA) where: Base-Base interactions energy: -382.970 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.014 local terms energy: -143.215585 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -509.329115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.329115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.190533 (E_RNA) where: Base-Base interactions energy: -365.233 where: short stacking energy: -143.067 Base-Backbone interact. energy: -0.057 local terms energy: -144.900354 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -495.504462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.504462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.394479 (E_RNA) where: Base-Base interactions energy: -354.833 where: short stacking energy: -131.070 Base-Backbone interact. energy: -0.012 local terms energy: -141.549317 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -490.216680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.216680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.693248 (E_RNA) where: Base-Base interactions energy: -350.758 where: short stacking energy: -135.535 Base-Backbone interact. energy: -0.019 local terms energy: -139.916844 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -481.126512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.126512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.136905 (E_RNA) where: Base-Base interactions energy: -341.606 where: short stacking energy: -125.717 Base-Backbone interact. energy: -0.015 local terms energy: -140.516178 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -555.554431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.554431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.963504 (E_RNA) where: Base-Base interactions energy: -393.123 where: short stacking energy: -156.841 Base-Backbone interact. energy: -0.285 local terms energy: -162.756991 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.409 (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: 252 Temperature: 0.950000 Total energy: -557.638105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.638105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.103964 (E_RNA) where: Base-Base interactions energy: -392.556 where: short stacking energy: -153.310 Base-Backbone interact. energy: -0.009 local terms energy: -165.538096 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -541.709487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.709487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.474918 (E_RNA) where: Base-Base interactions energy: -391.098 where: short stacking energy: -153.549 Base-Backbone interact. energy: -0.611 local terms energy: -152.041214 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -535.735877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.735877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.953415 (E_RNA) where: Base-Base interactions energy: -384.785 where: short stacking energy: -145.650 Base-Backbone interact. energy: -0.003 local terms energy: -151.165249 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -48.052 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: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -522.340245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.340245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.233765 (E_RNA) where: Base-Base interactions energy: -367.258 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.020 local terms energy: -155.955425 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -47.373 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: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -514.481349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.481349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.982351 (E_RNA) where: Base-Base interactions energy: -368.722 where: short stacking energy: -144.285 Base-Backbone interact. energy: -0.005 local terms energy: -146.875986 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -503.247553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.247553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.399267 (E_RNA) where: Base-Base interactions energy: -364.240 where: short stacking energy: -138.778 Base-Backbone interact. energy: -0.005 local terms energy: -140.166173 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -474.191548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.191548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.565505 (E_RNA) where: Base-Base interactions energy: -356.565 where: short stacking energy: -137.329 Base-Backbone interact. energy: -0.010 local terms energy: -117.990603 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -482.006404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.006404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.469074 (E_RNA) where: Base-Base interactions energy: -358.324 where: short stacking energy: -135.298 Base-Backbone interact. energy: -0.024 local terms energy: -124.120703 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -41.578 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: 252 Temperature: 1.350000 Total energy: -493.369731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.369731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.947052 (E_RNA) where: Base-Base interactions energy: -356.332 where: short stacking energy: -137.430 Base-Backbone interact. energy: -0.007 local terms energy: -137.863995 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -548.010868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.010868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.183112 (E_RNA) where: Base-Base interactions energy: -389.652 where: short stacking energy: -153.586 Base-Backbone interact. energy: -0.001 local terms energy: -158.807977 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -556.325962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.325962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.546020 (E_RNA) where: Base-Base interactions energy: -387.935 where: short stacking energy: -152.671 Base-Backbone interact. energy: -0.000 local terms energy: -168.887224 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -553.349766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.349766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.402150 (E_RNA) where: Base-Base interactions energy: -392.047 where: short stacking energy: -151.631 Base-Backbone interact. energy: -0.001 local terms energy: -161.354769 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -50.954 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: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -530.299962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.299962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.630222 (E_RNA) where: Base-Base interactions energy: -379.271 where: short stacking energy: -150.925 Base-Backbone interact. energy: 0.386 local terms energy: -151.746036 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -46.180 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: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -530.481028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.481028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.691674 (E_RNA) where: Base-Base interactions energy: -382.205 where: short stacking energy: -153.891 Base-Backbone interact. energy: -0.244 local terms energy: -148.242679 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -509.098529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.098529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.464993 (E_RNA) where: Base-Base interactions energy: -363.395 where: short stacking energy: -140.280 Base-Backbone interact. energy: -0.220 local terms energy: -146.296182 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -508.755829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.755829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.129955 (E_RNA) where: Base-Base interactions energy: -371.319 where: short stacking energy: -145.993 Base-Backbone interact. energy: -0.008 local terms energy: -138.616550 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -516.496698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.496698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.607473 (E_RNA) where: Base-Base interactions energy: -380.381 where: short stacking energy: -147.159 Base-Backbone interact. energy: -0.045 local terms energy: -136.181356 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -45.378 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: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -491.911512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.911512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.475408 (E_RNA) where: Base-Base interactions energy: -353.894 where: short stacking energy: -135.996 Base-Backbone interact. energy: -0.009 local terms energy: -138.572695 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -44.188 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: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -492.760358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.760358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.430181 (E_RNA) where: Base-Base interactions energy: -355.371 where: short stacking energy: -138.448 Base-Backbone interact. energy: -0.396 local terms energy: -137.663058 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -46.588 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: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -562.569211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.569211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.786847 (E_RNA) where: Base-Base interactions energy: -395.292 where: short stacking energy: -160.467 Base-Backbone interact. energy: -0.279 local terms energy: -168.774663 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -537.546131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.546131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.845451 (E_RNA) where: Base-Base interactions energy: -376.630 where: short stacking energy: -146.219 Base-Backbone interact. energy: -0.686 local terms energy: -160.663936 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -542.487809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.487809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.669761 (E_RNA) where: Base-Base interactions energy: -395.866 where: short stacking energy: -158.322 Base-Backbone interact. energy: -0.314 local terms energy: -146.766679 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -536.062148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.062148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.214978 (E_RNA) where: Base-Base interactions energy: -381.805 where: short stacking energy: -152.104 Base-Backbone interact. energy: -0.004 local terms energy: -154.406791 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -49.435 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: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -524.661070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.661070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.127842 (E_RNA) where: Base-Base interactions energy: -374.457 where: short stacking energy: -151.661 Base-Backbone interact. energy: -0.105 local terms energy: -150.566502 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -515.522271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.522271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.094483 (E_RNA) where: Base-Base interactions energy: -364.691 where: short stacking energy: -139.009 Base-Backbone interact. energy: -0.144 local terms energy: -151.259657 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -509.372291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.372291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.769895 (E_RNA) where: Base-Base interactions energy: -376.518 where: short stacking energy: -150.592 Base-Backbone interact. energy: -0.162 local terms energy: -133.089741 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -47.895 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: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -501.031141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.031141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.287583 (E_RNA) where: Base-Base interactions energy: -358.858 where: short stacking energy: -140.115 Base-Backbone interact. energy: -0.066 local terms energy: -142.363555 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -43.706 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: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -490.150648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.150648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.550814 (E_RNA) where: Base-Base interactions energy: -364.151 where: short stacking energy: -139.670 Base-Backbone interact. energy: -0.011 local terms energy: -126.388509 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -43.215 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: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -478.865265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.865265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.485722 (E_RNA) where: Base-Base interactions energy: -344.844 where: short stacking energy: -131.252 Base-Backbone interact. energy: -0.002 local terms energy: -134.640147 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -558.552927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.552927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.006123 (E_RNA) where: Base-Base interactions energy: -398.981 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.001 local terms energy: -161.259625 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -551.997231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.997231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.417431 (E_RNA) where: Base-Base interactions energy: -392.498 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.003 local terms energy: -159.916424 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -543.179288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.179288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.468926 (E_RNA) where: Base-Base interactions energy: -382.152 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.004 local terms energy: -161.454458 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -539.691762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.691762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.889678 (E_RNA) where: Base-Base interactions energy: -380.404 where: short stacking energy: -146.804 Base-Backbone interact. energy: -0.179 local terms energy: -159.307356 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -46.766 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: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -516.242304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.242304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.449390 (E_RNA) where: Base-Base interactions energy: -367.856 where: short stacking energy: -136.764 Base-Backbone interact. energy: -0.006 local terms energy: -148.868533 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -44.288 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -509.526356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.526356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.967783 (E_RNA) where: Base-Base interactions energy: -356.877 where: short stacking energy: -135.625 Base-Backbone interact. energy: -0.160 local terms energy: -152.931139 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -43.730 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: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -508.208604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.208604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.470133 (E_RNA) where: Base-Base interactions energy: -373.568 where: short stacking energy: -145.622 Base-Backbone interact. energy: -0.183 local terms energy: -135.500571 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -500.187150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.187150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.338515 (E_RNA) where: Base-Base interactions energy: -353.619 where: short stacking energy: -136.352 Base-Backbone interact. energy: -0.006 local terms energy: -146.713652 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -44.547 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: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -493.675927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.675927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.161328 (E_RNA) where: Base-Base interactions energy: -356.826 where: short stacking energy: -136.518 Base-Backbone interact. energy: -0.035 local terms energy: -137.300094 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -43.947 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: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -468.510209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.510209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.175457 (E_RNA) where: Base-Base interactions energy: -335.889 where: short stacking energy: -123.409 Base-Backbone interact. energy: -0.002 local terms energy: -134.284329 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -556.847977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.847977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.038038 (E_RNA) where: Base-Base interactions energy: -392.804 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.164 local terms energy: -164.069748 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -49.237 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: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -555.710424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.710424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.820476 (E_RNA) where: Base-Base interactions energy: -397.838 where: short stacking energy: -153.888 Base-Backbone interact. energy: -0.002 local terms energy: -157.980841 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -49.270 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: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -529.264593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.264593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.600284 (E_RNA) where: Base-Base interactions energy: -387.387 where: short stacking energy: -153.519 Base-Backbone interact. energy: -0.160 local terms energy: -142.052942 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -45.774 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: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -537.433423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.433423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.054847 (E_RNA) where: Base-Base interactions energy: -380.105 where: short stacking energy: -150.873 Base-Backbone interact. energy: -0.244 local terms energy: -157.705158 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -50.644 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: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -518.999565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.999565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.248376 (E_RNA) where: Base-Base interactions energy: -370.377 where: short stacking energy: -141.238 Base-Backbone interact. energy: -0.043 local terms energy: -148.827628 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -46.470 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: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -499.718642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.718642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.579402 (E_RNA) where: Base-Base interactions energy: -360.304 where: short stacking energy: -134.804 Base-Backbone interact. energy: -0.212 local terms energy: -140.063585 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -514.203093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.203093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.447640 (E_RNA) where: Base-Base interactions energy: -361.301 where: short stacking energy: -138.019 Base-Backbone interact. energy: -0.132 local terms energy: -153.015167 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -42.491 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: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -502.027249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.027249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.515572 (E_RNA) where: Base-Base interactions energy: -361.502 where: short stacking energy: -135.169 Base-Backbone interact. energy: -0.037 local terms energy: -140.976605 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -47.977 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: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -497.173448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.173448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.601931 (E_RNA) where: Base-Base interactions energy: -355.511 where: short stacking energy: -130.710 Base-Backbone interact. energy: -0.064 local terms energy: -143.004301 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -473.168487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.168487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.002706 (E_RNA) where: Base-Base interactions energy: -349.241 where: short stacking energy: -135.653 Base-Backbone interact. energy: -0.009 local terms energy: -124.752640 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -552.143121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.143121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.603850 (E_RNA) where: Base-Base interactions energy: -391.341 where: short stacking energy: -153.757 Base-Backbone interact. energy: -0.010 local terms energy: -161.252972 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -49.333 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: 257 Temperature: 0.950000 Total energy: -550.594062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.594062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.670504 (E_RNA) where: Base-Base interactions energy: -400.051 where: short stacking energy: -159.541 Base-Backbone interact. energy: -0.000 local terms energy: -150.618719 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -48.739 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: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -550.401952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.401952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.785137 (E_RNA) where: Base-Base interactions energy: -393.086 where: short stacking energy: -154.588 Base-Backbone interact. energy: -0.004 local terms energy: -158.170836 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -541.217447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.217447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.400779 (E_RNA) where: Base-Base interactions energy: -388.944 where: short stacking energy: -152.441 Base-Backbone interact. energy: -0.021 local terms energy: -157.487283 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -522.838304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.838304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.610590 (E_RNA) where: Base-Base interactions energy: -374.094 where: short stacking energy: -146.309 Base-Backbone interact. energy: -0.027 local terms energy: -152.317065 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.827 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -519.281854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.281854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.432226 (E_RNA) where: Base-Base interactions energy: -374.843 where: short stacking energy: -152.611 Base-Backbone interact. energy: -0.006 local terms energy: -145.583460 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -499.721262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.721262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.026680 (E_RNA) where: Base-Base interactions energy: -364.508 where: short stacking energy: -139.051 Base-Backbone interact. energy: 0.090 local terms energy: -135.609311 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -39.728 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: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -510.189205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.189205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.662891 (E_RNA) where: Base-Base interactions energy: -376.021 where: short stacking energy: -141.449 Base-Backbone interact. energy: -0.004 local terms energy: -134.637925 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -499.470031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.470031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.899439 (E_RNA) where: Base-Base interactions energy: -356.985 where: short stacking energy: -134.135 Base-Backbone interact. energy: -0.013 local terms energy: -142.901539 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -45.097 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: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -484.471689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.471689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.140729 (E_RNA) where: Base-Base interactions energy: -349.465 where: short stacking energy: -130.376 Base-Backbone interact. energy: -0.076 local terms energy: -135.944660 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -555.892503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.892503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.244457 (E_RNA) where: Base-Base interactions energy: -403.528 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.003 local terms energy: -152.713268 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -47.956 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: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -551.774876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.774876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.985553 (E_RNA) where: Base-Base interactions energy: -388.588 where: short stacking energy: -153.110 Base-Backbone interact. energy: -0.309 local terms energy: -163.089226 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -49.811 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: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -542.534744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.534744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.848961 (E_RNA) where: Base-Base interactions energy: -372.099 where: short stacking energy: -148.931 Base-Backbone interact. energy: -0.002 local terms energy: -171.424565 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -538.327293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.327293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.784152 (E_RNA) where: Base-Base interactions energy: -382.572 where: short stacking energy: -156.499 Base-Backbone interact. energy: -0.026 local terms energy: -157.881973 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -522.217199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.217199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.449635 (E_RNA) where: Base-Base interactions energy: -370.984 where: short stacking energy: -142.491 Base-Backbone interact. energy: -0.002 local terms energy: -151.462742 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -514.703716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.703716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.858296 (E_RNA) where: Base-Base interactions energy: -361.851 where: short stacking energy: -141.748 Base-Backbone interact. energy: -0.222 local terms energy: -152.785837 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -510.146915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.146915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.748063 (E_RNA) where: Base-Base interactions energy: -375.166 where: short stacking energy: -146.482 Base-Backbone interact. energy: -0.001 local terms energy: -135.581347 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -45.455 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: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -505.224511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.224511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.695822 (E_RNA) where: Base-Base interactions energy: -362.327 where: short stacking energy: -142.002 Base-Backbone interact. energy: -0.108 local terms energy: -144.260947 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -472.593919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.593919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.553044 (E_RNA) where: Base-Base interactions energy: -346.095 where: short stacking energy: -135.466 Base-Backbone interact. energy: -0.104 local terms energy: -127.354793 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -42.469 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: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -479.411725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.411725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.660270 (E_RNA) where: Base-Base interactions energy: -354.206 where: short stacking energy: -141.215 Base-Backbone interact. energy: -0.004 local terms energy: -126.450267 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -552.471112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.471112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.843301 (E_RNA) where: Base-Base interactions energy: -397.912 where: short stacking energy: -155.778 Base-Backbone interact. energy: -0.019 local terms energy: -154.912513 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -551.255531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.255531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.634267 (E_RNA) where: Base-Base interactions energy: -391.313 where: short stacking energy: -149.574 Base-Backbone interact. energy: -0.197 local terms energy: -160.123972 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -48.230 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: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -546.629532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.629532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.107069 (E_RNA) where: Base-Base interactions energy: -393.053 where: short stacking energy: -156.342 Base-Backbone interact. energy: -0.100 local terms energy: -153.954594 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -49.526 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: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -538.108224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.108224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.631406 (E_RNA) where: Base-Base interactions energy: -379.128 where: short stacking energy: -152.762 Base-Backbone interact. energy: -0.010 local terms energy: -164.440179 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.947 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -528.436698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.436698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.728935 (E_RNA) where: Base-Base interactions energy: -375.503 where: short stacking energy: -144.816 Base-Backbone interact. energy: -0.006 local terms energy: -153.219844 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -521.537552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.537552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.868940 (E_RNA) where: Base-Base interactions energy: -376.704 where: short stacking energy: -142.279 Base-Backbone interact. energy: -0.016 local terms energy: -145.772297 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -507.120797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.120797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.374309 (E_RNA) where: Base-Base interactions energy: -368.667 where: short stacking energy: -144.398 Base-Backbone interact. energy: 0.622 local terms energy: -139.549304 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -490.636925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.636925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.288435 (E_RNA) where: Base-Base interactions energy: -348.114 where: short stacking energy: -125.578 Base-Backbone interact. energy: -0.020 local terms energy: -143.154181 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -483.122186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.122186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.359147 (E_RNA) where: Base-Base interactions energy: -346.108 where: short stacking energy: -128.610 Base-Backbone interact. energy: -0.021 local terms energy: -137.446636 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -499.817509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.817509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.117717 (E_RNA) where: Base-Base interactions energy: -362.307 where: short stacking energy: -135.018 Base-Backbone interact. energy: -0.146 local terms energy: -137.664758 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -47.488 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: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -550.644588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.644588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.032843 (E_RNA) where: Base-Base interactions energy: -389.276 where: short stacking energy: -155.926 Base-Backbone interact. energy: -0.013 local terms energy: -161.744139 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -49.944 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: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -551.086439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.086439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.480498 (E_RNA) where: Base-Base interactions energy: -385.188 where: short stacking energy: -154.852 Base-Backbone interact. energy: -0.030 local terms energy: -166.262039 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -538.228882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.228882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.447203 (E_RNA) where: Base-Base interactions energy: -379.511 where: short stacking energy: -149.770 Base-Backbone interact. energy: -0.117 local terms energy: -161.619985 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.801 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -537.908778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.908778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.205738 (E_RNA) where: Base-Base interactions energy: -387.566 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.018 local terms energy: -150.621417 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -45.672 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: 260 Temperature: 1.100000 Total energy: -525.598250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.598250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.632603 (E_RNA) where: Base-Base interactions energy: -375.790 where: short stacking energy: -142.384 Base-Backbone interact. energy: -0.051 local terms energy: -149.792027 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -523.085536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.085536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.298965 (E_RNA) where: Base-Base interactions energy: -382.084 where: short stacking energy: -147.045 Base-Backbone interact. energy: -0.022 local terms energy: -141.192723 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -45.163 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: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -511.524953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.524953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.866787 (E_RNA) where: Base-Base interactions energy: -381.024 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.129 local terms energy: -132.226678 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -498.471866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.471866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.477388 (E_RNA) where: Base-Base interactions energy: -352.668 where: short stacking energy: -136.263 Base-Backbone interact. energy: -0.098 local terms energy: -148.225416 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -489.780522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.780522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.394336 (E_RNA) where: Base-Base interactions energy: -355.430 where: short stacking energy: -130.101 Base-Backbone interact. energy: -0.015 local terms energy: -134.949649 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -44.428 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: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -459.246883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.246883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.815603 (E_RNA) where: Base-Base interactions energy: -340.546 where: short stacking energy: -131.321 Base-Backbone interact. energy: -0.197 local terms energy: -119.073075 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -39.381 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: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -553.345672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.345672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.614231 (E_RNA) where: Base-Base interactions energy: -400.967 where: short stacking energy: -159.920 Base-Backbone interact. energy: -0.001 local terms energy: -152.833623 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.269 (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: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -558.940112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.940112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.272560 (E_RNA) where: Base-Base interactions energy: -389.610 where: short stacking energy: -150.804 Base-Backbone interact. energy: -0.123 local terms energy: -170.066956 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -551.563029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.563029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.778872 (E_RNA) where: Base-Base interactions energy: -389.385 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.005 local terms energy: -162.388983 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -539.350622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.350622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.595810 (E_RNA) where: Base-Base interactions energy: -391.538 where: short stacking energy: -152.192 Base-Backbone interact. energy: -0.578 local terms energy: -147.479764 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -521.029842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.029842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.687986 (E_RNA) where: Base-Base interactions energy: -373.129 where: short stacking energy: -148.528 Base-Backbone interact. energy: -0.035 local terms energy: -149.162618 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -44.773 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -517.649472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.649472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.906086 (E_RNA) where: Base-Base interactions energy: -366.778 where: short stacking energy: -137.145 Base-Backbone interact. energy: -0.042 local terms energy: -151.340993 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -520.882052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.882052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.126464 (E_RNA) where: Base-Base interactions energy: -362.875 where: short stacking energy: -140.251 Base-Backbone interact. energy: -0.009 local terms energy: -158.327737 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -521.718936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.718936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.334147 (E_RNA) where: Base-Base interactions energy: -372.992 where: short stacking energy: -137.493 Base-Backbone interact. energy: -0.047 local terms energy: -149.295048 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -473.364255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.364255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.955549 (E_RNA) where: Base-Base interactions energy: -353.276 where: short stacking energy: -137.356 Base-Backbone interact. energy: -0.033 local terms energy: -122.118447 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -477.859970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.859970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.399878 (E_RNA) where: Base-Base interactions energy: -340.605 where: short stacking energy: -127.309 Base-Backbone interact. energy: -0.616 local terms energy: -137.179029 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -41.011 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: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -565.224291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.224291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.460575 (E_RNA) where: Base-Base interactions energy: -399.862 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.132 local terms energy: -166.782538 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -553.996695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.996695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.147120 (E_RNA) where: Base-Base interactions energy: -389.143 where: short stacking energy: -154.112 Base-Backbone interact. energy: 0.403 local terms energy: -165.407087 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -544.349581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.349581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.679451 (E_RNA) where: Base-Base interactions energy: -381.914 where: short stacking energy: -152.761 Base-Backbone interact. energy: -0.241 local terms energy: -162.523848 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -50.719 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: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -530.703656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.703656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.432179 (E_RNA) where: Base-Base interactions energy: -382.469 where: short stacking energy: -149.248 Base-Backbone interact. energy: -0.002 local terms energy: -148.961250 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -537.985335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.985335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.229580 (E_RNA) where: Base-Base interactions energy: -377.822 where: short stacking energy: -146.852 Base-Backbone interact. energy: -0.171 local terms energy: -161.312183 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -524.706039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.706039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.930096 (E_RNA) where: Base-Base interactions energy: -365.890 where: short stacking energy: -142.278 Base-Backbone interact. energy: -0.002 local terms energy: -159.378960 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -513.198421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.198421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.559253 (E_RNA) where: Base-Base interactions energy: -367.520 where: short stacking energy: -144.603 Base-Backbone interact. energy: -0.004 local terms energy: -146.035728 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -47.256 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: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -506.513026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.513026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.555468 (E_RNA) where: Base-Base interactions energy: -364.536 where: short stacking energy: -142.707 Base-Backbone interact. energy: -0.024 local terms energy: -141.994894 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -46.617 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: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -479.603949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.603949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.389190 (E_RNA) where: Base-Base interactions energy: -358.242 where: short stacking energy: -140.886 Base-Backbone interact. energy: -0.175 local terms energy: -121.971668 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -480.869848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.869848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.530655 (E_RNA) where: Base-Base interactions energy: -353.901 where: short stacking energy: -139.637 Base-Backbone interact. energy: -0.635 local terms energy: -127.588311 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -555.038386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.038386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.219945 (E_RNA) where: Base-Base interactions energy: -399.324 where: short stacking energy: -158.659 Base-Backbone interact. energy: -0.123 local terms energy: -155.772203 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -49.174 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: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -552.774086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.774086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.901918 (E_RNA) where: Base-Base interactions energy: -396.909 where: short stacking energy: -156.369 Base-Backbone interact. energy: -0.002 local terms energy: -155.990674 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -48.924 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: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -551.123116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.123116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.501359 (E_RNA) where: Base-Base interactions energy: -395.871 where: short stacking energy: -160.110 Base-Backbone interact. energy: 0.297 local terms energy: -155.966880 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -551.194286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.194286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.351117 (E_RNA) where: Base-Base interactions energy: -392.735 where: short stacking energy: -157.298 Base-Backbone interact. energy: -0.001 local terms energy: -158.615438 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -51.157 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: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -511.933351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.933351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.344950 (E_RNA) where: Base-Base interactions energy: -371.763 where: short stacking energy: -143.131 Base-Backbone interact. energy: -0.321 local terms energy: -140.260976 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -42.368 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: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -521.785289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.785289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.069596 (E_RNA) where: Base-Base interactions energy: -366.270 where: short stacking energy: -138.656 Base-Backbone interact. energy: -0.304 local terms energy: -155.495558 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -46.675 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: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -507.263507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.263507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.316868 (E_RNA) where: Base-Base interactions energy: -358.753 where: short stacking energy: -144.404 Base-Backbone interact. energy: -0.041 local terms energy: -149.522817 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -507.813377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.813377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.176765 (E_RNA) where: Base-Base interactions energy: -375.067 where: short stacking energy: -150.120 Base-Backbone interact. energy: -0.021 local terms energy: -137.048817 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.960 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -488.474000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.474000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.574877 (E_RNA) where: Base-Base interactions energy: -363.998 where: short stacking energy: -142.189 Base-Backbone interact. energy: -0.084 local terms energy: -124.492728 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -44.508 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: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -448.991317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.991317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.664584 (E_RNA) where: Base-Base interactions energy: -309.517 where: short stacking energy: -120.842 Base-Backbone interact. energy: -0.579 local terms energy: -144.415905 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 4.673 (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: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -558.851375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.851375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.517424 (E_RNA) where: Base-Base interactions energy: -391.667 where: short stacking energy: -157.820 Base-Backbone interact. energy: -0.016 local terms energy: -168.223191 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -558.540569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.540569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.970858 (E_RNA) where: Base-Base interactions energy: -394.223 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.001 local terms energy: -164.746582 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -548.208315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.208315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.667336 (E_RNA) where: Base-Base interactions energy: -383.084 where: short stacking energy: -153.011 Base-Backbone interact. energy: -0.027 local terms energy: -165.556319 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -49.278 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: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -533.186630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.186630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.702350 (E_RNA) where: Base-Base interactions energy: -386.266 where: short stacking energy: -150.210 Base-Backbone interact. energy: -0.036 local terms energy: -147.400655 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -524.846917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.846917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.088126 (E_RNA) where: Base-Base interactions energy: -387.778 where: short stacking energy: -148.635 Base-Backbone interact. energy: -0.009 local terms energy: -137.301065 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -47.245 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: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -538.001918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.001918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.550963 (E_RNA) where: Base-Base interactions energy: -387.092 where: short stacking energy: -155.463 Base-Backbone interact. energy: -0.291 local terms energy: -151.168581 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -515.011726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.011726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.133694 (E_RNA) where: Base-Base interactions energy: -376.589 where: short stacking energy: -142.194 Base-Backbone interact. energy: -0.002 local terms energy: -139.729393 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -503.280668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.280668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.640045 (E_RNA) where: Base-Base interactions energy: -364.993 where: short stacking energy: -140.710 Base-Backbone interact. energy: -0.224 local terms energy: -138.422862 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -44.497 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: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -476.864152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.864152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.569367 (E_RNA) where: Base-Base interactions energy: -336.280 where: short stacking energy: -125.520 Base-Backbone interact. energy: -0.032 local terms energy: -141.257529 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -470.581322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.581322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.423034 (E_RNA) where: Base-Base interactions energy: -349.843 where: short stacking energy: -141.540 Base-Backbone interact. energy: -0.103 local terms energy: -122.510524 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -560.490177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.490177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.138685 (E_RNA) where: Base-Base interactions energy: -401.676 where: short stacking energy: -151.637 Base-Backbone interact. energy: -0.011 local terms energy: -159.900459 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -553.237764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.237764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.002936 (E_RNA) where: Base-Base interactions energy: -394.912 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.050 local terms energy: -159.040723 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -48.819 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: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -546.139040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.139040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.351888 (E_RNA) where: Base-Base interactions energy: -392.728 where: short stacking energy: -155.488 Base-Backbone interact. energy: -0.002 local terms energy: -153.622163 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -49.884 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: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -529.094859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.094859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.335436 (E_RNA) where: Base-Base interactions energy: -382.695 where: short stacking energy: -149.013 Base-Backbone interact. energy: -0.100 local terms energy: -147.868626 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -537.225566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.225566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.515055 (E_RNA) where: Base-Base interactions energy: -382.680 where: short stacking energy: -149.584 Base-Backbone interact. energy: -0.005 local terms energy: -154.829452 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -47.619 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: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -546.865852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.865852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.361822 (E_RNA) where: Base-Base interactions energy: -390.447 where: short stacking energy: -162.253 Base-Backbone interact. energy: -0.009 local terms energy: -156.905909 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -47.987 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: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -501.808012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.808012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.348516 (E_RNA) where: Base-Base interactions energy: -373.575 where: short stacking energy: -147.461 Base-Backbone interact. energy: -0.084 local terms energy: -130.467631 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -504.535781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.535781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.757130 (E_RNA) where: Base-Base interactions energy: -365.670 where: short stacking energy: -143.866 Base-Backbone interact. energy: -0.004 local terms energy: -139.083694 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -46.795 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: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -494.362816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.362816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.103108 (E_RNA) where: Base-Base interactions energy: -364.456 where: short stacking energy: -138.130 Base-Backbone interact. energy: -0.003 local terms energy: -131.643587 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -486.679040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.679040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.593300 (E_RNA) where: Base-Base interactions energy: -351.586 where: short stacking energy: -140.318 Base-Backbone interact. energy: -0.008 local terms energy: -135.999949 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -558.007577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.007577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.025320 (E_RNA) where: Base-Base interactions energy: -399.541 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.002 local terms energy: -158.584317 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -549.109479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.109479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.408668 (E_RNA) where: Base-Base interactions energy: -389.900 where: short stacking energy: -150.848 Base-Backbone interact. energy: -0.002 local terms energy: -159.921547 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -545.627755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.627755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.861970 (E_RNA) where: Base-Base interactions energy: -385.631 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.005 local terms energy: -160.225643 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -537.070691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.070691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.552294 (E_RNA) where: Base-Base interactions energy: -390.583 where: short stacking energy: -153.848 Base-Backbone interact. energy: -0.005 local terms energy: -146.964651 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -536.645645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.645645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.896495 (E_RNA) where: Base-Base interactions energy: -386.665 where: short stacking energy: -153.861 Base-Backbone interact. energy: -0.011 local terms energy: -151.052293 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -524.901940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.901940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.133802 (E_RNA) where: Base-Base interactions energy: -387.017 where: short stacking energy: -154.018 Base-Backbone interact. energy: -0.019 local terms energy: -138.098202 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -49.133 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: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -508.378464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.378464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.905504 (E_RNA) where: Base-Base interactions energy: -355.140 where: short stacking energy: -143.535 Base-Backbone interact. energy: -0.578 local terms energy: -153.187176 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -49.302 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: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -509.276227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.276227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.791340 (E_RNA) where: Base-Base interactions energy: -364.800 where: short stacking energy: -147.771 Base-Backbone interact. energy: -0.001 local terms energy: -144.989363 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -18.546 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: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -493.204495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.204495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.548446 (E_RNA) where: Base-Base interactions energy: -363.211 where: short stacking energy: -141.215 Base-Backbone interact. energy: -0.003 local terms energy: -130.334876 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -46.293 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: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -488.216213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.216213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.843629 (E_RNA) where: Base-Base interactions energy: -361.621 where: short stacking energy: -139.032 Base-Backbone interact. energy: -0.137 local terms energy: -127.085616 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -43.314 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: 267 Temperature: 0.900000 Total energy: -559.262910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.262910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.419610 (E_RNA) where: Base-Base interactions energy: -400.311 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.285 local terms energy: -158.823424 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -556.717797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.717797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.026418 (E_RNA) where: Base-Base interactions energy: -393.997 where: short stacking energy: -158.279 Base-Backbone interact. energy: -0.031 local terms energy: -163.020582 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -544.236991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.236991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.629051 (E_RNA) where: Base-Base interactions energy: -385.085 where: short stacking energy: -153.138 Base-Backbone interact. energy: 1.156 local terms energy: -162.478292 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.779 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -536.808723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.808723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.225860 (E_RNA) where: Base-Base interactions energy: -386.603 where: short stacking energy: -155.839 Base-Backbone interact. energy: -0.012 local terms energy: -150.610668 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -46.507 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: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -536.723383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.723383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.396063 (E_RNA) where: Base-Base interactions energy: -386.145 where: short stacking energy: -152.048 Base-Backbone interact. energy: -0.001 local terms energy: -151.250066 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -48.089 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: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -515.855952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.855952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.103120 (E_RNA) where: Base-Base interactions energy: -379.162 where: short stacking energy: -152.161 Base-Backbone interact. energy: -0.001 local terms energy: -136.940270 where: bonds (distance) C4'-P energy: -10.752 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -44.991 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: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -513.778183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.778183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.937593 (E_RNA) where: Base-Base interactions energy: -360.498 where: short stacking energy: -140.898 Base-Backbone interact. energy: -0.159 local terms energy: -153.280393 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -484.341249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.341249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.915182 (E_RNA) where: Base-Base interactions energy: -356.388 where: short stacking energy: -137.249 Base-Backbone interact. energy: -0.010 local terms energy: -128.517475 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -514.512058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.512058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.970318 (E_RNA) where: Base-Base interactions energy: -363.680 where: short stacking energy: -144.107 Base-Backbone interact. energy: -0.041 local terms energy: -151.249394 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -47.766 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: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -476.453498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.453498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.417737 (E_RNA) where: Base-Base interactions energy: -341.005 where: short stacking energy: -134.239 Base-Backbone interact. energy: -0.000 local terms energy: -136.412029 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -44.561 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: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -560.432051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.432051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.571543 (E_RNA) where: Base-Base interactions energy: -396.595 where: short stacking energy: -160.979 Base-Backbone interact. energy: -0.223 local terms energy: -163.753938 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -49.619 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: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -552.412936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.412936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.787025 (E_RNA) where: Base-Base interactions energy: -387.648 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.003 local terms energy: -165.961970 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -541.766692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.766692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.285661 (E_RNA) where: Base-Base interactions energy: -381.086 where: short stacking energy: -153.024 Base-Backbone interact. energy: -0.001 local terms energy: -161.198737 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -530.615936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.615936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.854718 (E_RNA) where: Base-Base interactions energy: -371.522 where: short stacking energy: -144.613 Base-Backbone interact. energy: -0.078 local terms energy: -160.222756 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -522.023746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.023746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.136204 (E_RNA) where: Base-Base interactions energy: -377.326 where: short stacking energy: -145.420 Base-Backbone interact. energy: -0.061 local terms energy: -144.929185 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -525.338979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.338979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.928088 (E_RNA) where: Base-Base interactions energy: -376.920 where: short stacking energy: -142.152 Base-Backbone interact. energy: -0.010 local terms energy: -148.999023 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -508.383780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.383780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.872090 (E_RNA) where: Base-Base interactions energy: -370.468 where: short stacking energy: -146.470 Base-Backbone interact. energy: -0.058 local terms energy: -138.346763 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -44.819 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: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -511.228149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.228149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.660876 (E_RNA) where: Base-Base interactions energy: -362.504 where: short stacking energy: -146.446 Base-Backbone interact. energy: -0.078 local terms energy: -149.078714 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -46.292 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: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -490.317297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.317297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.470872 (E_RNA) where: Base-Base interactions energy: -359.801 where: short stacking energy: -140.681 Base-Backbone interact. energy: 0.492 local terms energy: -131.162295 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -43.580 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: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -492.574866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.574866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.240724 (E_RNA) where: Base-Base interactions energy: -362.582 where: short stacking energy: -142.191 Base-Backbone interact. energy: -0.284 local terms energy: -130.374403 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -46.801 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: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -561.264580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.264580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.603713 (E_RNA) where: Base-Base interactions energy: -400.459 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.126 local terms energy: -161.018839 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -49.234 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: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -550.833255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.833255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.362443 (E_RNA) where: Base-Base interactions energy: -392.361 where: short stacking energy: -158.144 Base-Backbone interact. energy: -0.050 local terms energy: -158.951667 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -544.980652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.980652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.522861 (E_RNA) where: Base-Base interactions energy: -383.426 where: short stacking energy: -153.868 Base-Backbone interact. energy: -0.045 local terms energy: -162.051418 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -47.127 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: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -533.256518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.256518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.428089 (E_RNA) where: Base-Base interactions energy: -378.197 where: short stacking energy: -146.991 Base-Backbone interact. energy: -0.003 local terms energy: -156.675496 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -522.445143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.445143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.899144 (E_RNA) where: Base-Base interactions energy: -372.661 where: short stacking energy: -143.027 Base-Backbone interact. energy: -0.004 local terms energy: -150.422608 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -528.252243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.252243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.653291 (E_RNA) where: Base-Base interactions energy: -383.857 where: short stacking energy: -152.092 Base-Backbone interact. energy: -0.043 local terms energy: -144.917978 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -517.469266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.469266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.422357 (E_RNA) where: Base-Base interactions energy: -358.973 where: short stacking energy: -145.837 Base-Backbone interact. energy: -0.011 local terms energy: -159.438646 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -504.734543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.734543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.217709 (E_RNA) where: Base-Base interactions energy: -364.456 where: short stacking energy: -146.672 Base-Backbone interact. energy: -0.017 local terms energy: -140.745264 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -47.758 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: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -501.050583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.050583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.334735 (E_RNA) where: Base-Base interactions energy: -356.521 where: short stacking energy: -140.409 Base-Backbone interact. energy: -0.002 local terms energy: -144.812261 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -45.909 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: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -484.407971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.407971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.645907 (E_RNA) where: Base-Base interactions energy: -345.622 where: short stacking energy: -128.716 Base-Backbone interact. energy: -0.105 local terms energy: -138.918271 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -44.493 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: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -551.876144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.876144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.128272 (E_RNA) where: Base-Base interactions energy: -397.115 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.505 local terms energy: -154.507837 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -49.454 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: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -557.922445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.922445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.254556 (E_RNA) where: Base-Base interactions energy: -388.583 where: short stacking energy: -158.858 Base-Backbone interact. energy: -0.000 local terms energy: -169.671051 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -552.826180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.826180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.009853 (E_RNA) where: Base-Base interactions energy: -394.608 where: short stacking energy: -157.688 Base-Backbone interact. energy: -0.005 local terms energy: -158.396936 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -535.031985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.031985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.433729 (E_RNA) where: Base-Base interactions energy: -377.509 where: short stacking energy: -146.778 Base-Backbone interact. energy: -0.073 local terms energy: -157.852348 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -531.661824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.661824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.190070 (E_RNA) where: Base-Base interactions energy: -377.583 where: short stacking energy: -147.604 Base-Backbone interact. energy: -0.002 local terms energy: -155.422059 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -519.624861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.624861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.224030 (E_RNA) where: Base-Base interactions energy: -373.654 where: short stacking energy: -144.282 Base-Backbone interact. energy: -0.014 local terms energy: -146.555322 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -508.967520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.967520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.647744 (E_RNA) where: Base-Base interactions energy: -381.947 where: short stacking energy: -154.904 Base-Backbone interact. energy: 0.516 local terms energy: -128.216731 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -482.057536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.057536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.045552 (E_RNA) where: Base-Base interactions energy: -346.382 where: short stacking energy: -134.675 Base-Backbone interact. energy: -0.003 local terms energy: -137.135236 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -506.599687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.599687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.280324 (E_RNA) where: Base-Base interactions energy: -368.795 where: short stacking energy: -147.084 Base-Backbone interact. energy: -0.010 local terms energy: -138.904174 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -475.791277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.791277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.153771 (E_RNA) where: Base-Base interactions energy: -356.214 where: short stacking energy: -131.546 Base-Backbone interact. energy: -0.111 local terms energy: -119.828249 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -44.762 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: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -558.589441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.589441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.006201 (E_RNA) where: Base-Base interactions energy: -398.710 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.001 local terms energy: -160.294945 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -50.129 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: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -550.349424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.349424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.781885 (E_RNA) where: Base-Base interactions energy: -386.900 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.006 local terms energy: -163.875328 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -545.650001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.650001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.850263 (E_RNA) where: Base-Base interactions energy: -387.224 where: short stacking energy: -155.054 Base-Backbone interact. energy: -0.069 local terms energy: -158.556450 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -529.743684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.743684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.413627 (E_RNA) where: Base-Base interactions energy: -384.040 where: short stacking energy: -152.025 Base-Backbone interact. energy: -0.004 local terms energy: -146.370058 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -524.070421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.070421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.444177 (E_RNA) where: Base-Base interactions energy: -378.570 where: short stacking energy: -146.822 Base-Backbone interact. energy: -0.061 local terms energy: -145.812439 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -48.388 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: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -524.915243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.915243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.234359 (E_RNA) where: Base-Base interactions energy: -374.995 where: short stacking energy: -144.107 Base-Backbone interact. energy: -0.019 local terms energy: -151.026872 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -518.762302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.762302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.951951 (E_RNA) where: Base-Base interactions energy: -369.482 where: short stacking energy: -139.019 Base-Backbone interact. energy: -0.002 local terms energy: -149.467665 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -45.831 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: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -505.073445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.073445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.428604 (E_RNA) where: Base-Base interactions energy: -360.176 where: short stacking energy: -135.273 Base-Backbone interact. energy: -0.019 local terms energy: -145.268825 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -473.915190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.915190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.236290 (E_RNA) where: Base-Base interactions energy: -354.880 where: short stacking energy: -131.788 Base-Backbone interact. energy: -0.469 local terms energy: -119.250891 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -487.687306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.687306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.279049 (E_RNA) where: Base-Base interactions energy: -351.830 where: short stacking energy: -133.547 Base-Backbone interact. energy: -0.020 local terms energy: -137.429351 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -551.163066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.163066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.369336 (E_RNA) where: Base-Base interactions energy: -391.346 where: short stacking energy: -150.621 Base-Backbone interact. energy: -0.006 local terms energy: -160.018024 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -548.567805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.567805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.638951 (E_RNA) where: Base-Base interactions energy: -390.637 where: short stacking energy: -149.986 Base-Backbone interact. energy: -0.015 local terms energy: -157.987111 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -49.492 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: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -537.626328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.626328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.698005 (E_RNA) where: Base-Base interactions energy: -379.158 where: short stacking energy: -146.252 Base-Backbone interact. energy: -0.007 local terms energy: -158.532436 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -539.725316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.725316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.187682 (E_RNA) where: Base-Base interactions energy: -386.633 where: short stacking energy: -156.978 Base-Backbone interact. energy: -0.169 local terms energy: -153.386111 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -51.002 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: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -518.546534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.546534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.167205 (E_RNA) where: Base-Base interactions energy: -373.094 where: short stacking energy: -148.254 Base-Backbone interact. energy: -0.015 local terms energy: -146.057507 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -45.636 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: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -512.252058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.252058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.016777 (E_RNA) where: Base-Base interactions energy: -371.648 where: short stacking energy: -143.077 Base-Backbone interact. energy: -0.062 local terms energy: -142.726896 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -519.080336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.080336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.441518 (E_RNA) where: Base-Base interactions energy: -368.597 where: short stacking energy: -138.172 Base-Backbone interact. energy: -0.042 local terms energy: -151.096053 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -500.907310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.907310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.596743 (E_RNA) where: Base-Base interactions energy: -362.205 where: short stacking energy: -141.534 Base-Backbone interact. energy: -0.064 local terms energy: -139.327074 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -44.979 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: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -507.325963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.325963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.162797 (E_RNA) where: Base-Base interactions energy: -362.511 where: short stacking energy: -146.352 Base-Backbone interact. energy: -0.057 local terms energy: -145.594937 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -490.957450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.957450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.194728 (E_RNA) where: Base-Base interactions energy: -348.588 where: short stacking energy: -129.696 Base-Backbone interact. energy: -0.001 local terms energy: -143.888905 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -561.785172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.785172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.856396 (E_RNA) where: Base-Base interactions energy: -402.206 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.014 local terms energy: -159.636681 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -50.601 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: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -552.209334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.209334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.484875 (E_RNA) where: Base-Base interactions energy: -389.096 where: short stacking energy: -152.971 Base-Backbone interact. energy: -0.002 local terms energy: -163.387097 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -49.954 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: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -545.643104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.643104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.839718 (E_RNA) where: Base-Base interactions energy: -389.686 where: short stacking energy: -145.422 Base-Backbone interact. energy: -0.003 local terms energy: -156.150908 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -46.080 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: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -546.457822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.457822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.892564 (E_RNA) where: Base-Base interactions energy: -384.030 where: short stacking energy: -155.177 Base-Backbone interact. energy: -0.003 local terms energy: -162.860522 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -50.248 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: 273 Temperature: 1.100000 Total energy: -517.692381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.692381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.173439 (E_RNA) where: Base-Base interactions energy: -371.525 where: short stacking energy: -144.540 Base-Backbone interact. energy: -0.019 local terms energy: -146.629569 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -44.126 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: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -531.841632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.841632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.053354 (E_RNA) where: Base-Base interactions energy: -376.931 where: short stacking energy: -147.817 Base-Backbone interact. energy: -0.536 local terms energy: -154.843152 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.212 (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: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -505.883882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.883882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.297983 (E_RNA) where: Base-Base interactions energy: -358.710 where: short stacking energy: -137.871 Base-Backbone interact. energy: -0.043 local terms energy: -147.545272 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -496.810561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.810561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.529787 (E_RNA) where: Base-Base interactions energy: -353.293 where: short stacking energy: -139.885 Base-Backbone interact. energy: -0.157 local terms energy: -144.079651 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -42.984 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: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -479.222570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.222570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.758470 (E_RNA) where: Base-Base interactions energy: -348.136 where: short stacking energy: -122.707 Base-Backbone interact. energy: 1.264 local terms energy: -134.370437 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -475.848061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.848061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.329356 (E_RNA) where: Base-Base interactions energy: -356.293 where: short stacking energy: -135.385 Base-Backbone interact. energy: -0.087 local terms energy: -124.036822 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -556.001588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.001588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.189830 (E_RNA) where: Base-Base interactions energy: -395.787 where: short stacking energy: -155.945 Base-Backbone interact. energy: -0.007 local terms energy: -160.395404 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -50.308 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: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -555.129805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.129805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.357802 (E_RNA) where: Base-Base interactions energy: -383.830 where: short stacking energy: -150.028 Base-Backbone interact. energy: -0.001 local terms energy: -171.526578 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -544.672317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.672317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.977692 (E_RNA) where: Base-Base interactions energy: -388.113 where: short stacking energy: -156.905 Base-Backbone interact. energy: -0.060 local terms energy: -156.804866 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -49.587 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: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -533.908235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.908235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.268083 (E_RNA) where: Base-Base interactions energy: -390.245 where: short stacking energy: -152.418 Base-Backbone interact. energy: -0.019 local terms energy: -144.003823 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -523.085084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.085084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.780010 (E_RNA) where: Base-Base interactions energy: -374.307 where: short stacking energy: -143.802 Base-Backbone interact. energy: -0.003 local terms energy: -149.469705 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -527.876722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.876722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.302525 (E_RNA) where: Base-Base interactions energy: -378.360 where: short stacking energy: -145.149 Base-Backbone interact. energy: -0.036 local terms energy: -151.718682 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -509.972183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.972183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.394664 (E_RNA) where: Base-Base interactions energy: -366.836 where: short stacking energy: -142.591 Base-Backbone interact. energy: -0.001 local terms energy: -143.557335 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -44.144 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: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -517.203060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.203060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.416954 (E_RNA) where: Base-Base interactions energy: -373.722 where: short stacking energy: -143.500 Base-Backbone interact. energy: -0.101 local terms energy: -143.831738 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -495.657627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.657627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.819397 (E_RNA) where: Base-Base interactions energy: -359.336 where: short stacking energy: -130.505 Base-Backbone interact. energy: -0.366 local terms energy: -140.471764 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.355 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -489.246754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.246754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.558645 (E_RNA) where: Base-Base interactions energy: -355.931 where: short stacking energy: -129.948 Base-Backbone interact. energy: -0.044 local terms energy: -134.584109 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -564.272878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.272878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.431723 (E_RNA) where: Base-Base interactions energy: -388.855 where: short stacking energy: -156.695 Base-Backbone interact. energy: -0.003 local terms energy: -175.573960 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -50.678 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: 275 Temperature: 0.950000 Total energy: -550.270622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.270622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.479447 (E_RNA) where: Base-Base interactions energy: -388.842 where: short stacking energy: -153.990 Base-Backbone interact. energy: 0.376 local terms energy: -162.013634 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -52.469 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: 275 Temperature: 1.000000 Total energy: -543.014423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.014423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.321122 (E_RNA) where: Base-Base interactions energy: -388.793 where: short stacking energy: -155.798 Base-Backbone interact. energy: -0.042 local terms energy: -154.485957 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -48.082 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: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -534.317455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.317455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.014826 (E_RNA) where: Base-Base interactions energy: -376.889 where: short stacking energy: -147.907 Base-Backbone interact. energy: -0.016 local terms energy: -158.110251 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -524.254844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.254844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.415496 (E_RNA) where: Base-Base interactions energy: -371.769 where: short stacking energy: -137.269 Base-Backbone interact. energy: -0.010 local terms energy: -153.538664 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -511.512149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.512149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.693796 (E_RNA) where: Base-Base interactions energy: -375.133 where: short stacking energy: -141.813 Base-Backbone interact. energy: -0.005 local terms energy: -137.820875 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -517.381387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.381387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.054829 (E_RNA) where: Base-Base interactions energy: -370.720 where: short stacking energy: -142.513 Base-Backbone interact. energy: -0.004 local terms energy: -147.563463 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -506.552572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.552572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.259718 (E_RNA) where: Base-Base interactions energy: -356.977 where: short stacking energy: -135.498 Base-Backbone interact. energy: -0.007 local terms energy: -150.275911 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -493.716184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.716184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.128021 (E_RNA) where: Base-Base interactions energy: -349.796 where: short stacking energy: -133.940 Base-Backbone interact. energy: -0.003 local terms energy: -144.328829 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -40.909 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: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -491.120286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.120286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.354448 (E_RNA) where: Base-Base interactions energy: -352.231 where: short stacking energy: -142.311 Base-Backbone interact. energy: -0.001 local terms energy: -139.122022 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -44.328 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: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -556.000882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.000882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.297383 (E_RNA) where: Base-Base interactions energy: -394.047 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.294 local terms energy: -161.955980 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -549.103427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.103427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.457037 (E_RNA) where: Base-Base interactions energy: -391.929 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.059 local terms energy: -157.469278 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -544.976595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.976595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.463274 (E_RNA) where: Base-Base interactions energy: -378.070 where: short stacking energy: -152.638 Base-Backbone interact. energy: -0.009 local terms energy: -167.383632 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -531.903860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.903860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.079815 (E_RNA) where: Base-Base interactions energy: -383.695 where: short stacking energy: -145.351 Base-Backbone interact. energy: -0.055 local terms energy: -148.329096 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -47.000 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: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -521.399994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.399994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.831926 (E_RNA) where: Base-Base interactions energy: -368.721 where: short stacking energy: -141.678 Base-Backbone interact. energy: -0.002 local terms energy: -153.108951 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -43.746 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: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -520.352757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.352757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.020058 (E_RNA) where: Base-Base interactions energy: -379.316 where: short stacking energy: -150.743 Base-Backbone interact. energy: -0.012 local terms energy: -141.691984 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -524.689147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.689147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.798410 (E_RNA) where: Base-Base interactions energy: -381.999 where: short stacking energy: -151.483 Base-Backbone interact. energy: -0.003 local terms energy: -142.796288 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -495.266667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.266667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.773011 (E_RNA) where: Base-Base interactions energy: -358.979 where: short stacking energy: -136.464 Base-Backbone interact. energy: -0.309 local terms energy: -136.484893 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -40.494 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: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -486.977980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.977980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.569419 (E_RNA) where: Base-Base interactions energy: -353.827 where: short stacking energy: -137.513 Base-Backbone interact. energy: 0.841 local terms energy: -134.583790 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -43.560 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: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -452.506297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.506297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.133845 (E_RNA) where: Base-Base interactions energy: -337.432 where: short stacking energy: -132.843 Base-Backbone interact. energy: -0.064 local terms energy: -115.637369 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -37.678 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: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -564.987796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.987796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.380763 (E_RNA) where: Base-Base interactions energy: -402.062 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.019 local terms energy: -163.299895 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -550.529707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.529707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.854502 (E_RNA) where: Base-Base interactions energy: -393.036 where: short stacking energy: -155.286 Base-Backbone interact. energy: -0.041 local terms energy: -157.777221 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -48.949 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: 277 Temperature: 1.000000 Total energy: -542.887194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.887194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.181906 (E_RNA) where: Base-Base interactions energy: -384.742 where: short stacking energy: -153.002 Base-Backbone interact. energy: -0.111 local terms energy: -159.065385 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -531.325124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.325124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.621587 (E_RNA) where: Base-Base interactions energy: -382.088 where: short stacking energy: -148.037 Base-Backbone interact. energy: -0.011 local terms energy: -149.522292 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -45.337 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: 277 Temperature: 1.100000 Total energy: -516.396310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.396310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.904820 (E_RNA) where: Base-Base interactions energy: -363.227 where: short stacking energy: -139.601 Base-Backbone interact. energy: -0.006 local terms energy: -153.672239 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -518.822772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.822772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.315715 (E_RNA) where: Base-Base interactions energy: -380.102 where: short stacking energy: -149.560 Base-Backbone interact. energy: -0.001 local terms energy: -139.273041 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -505.161252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.161252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.652641 (E_RNA) where: Base-Base interactions energy: -362.326 where: short stacking energy: -142.129 Base-Backbone interact. energy: -0.008 local terms energy: -143.318758 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -42.122 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: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -496.139278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.139278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.867431 (E_RNA) where: Base-Base interactions energy: -363.248 where: short stacking energy: -137.070 Base-Backbone interact. energy: -0.052 local terms energy: -133.567490 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -43.193 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: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -499.468707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.468707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.772906 (E_RNA) where: Base-Base interactions energy: -361.417 where: short stacking energy: -144.687 Base-Backbone interact. energy: -0.126 local terms energy: -138.229788 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -45.137 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: 277 Temperature: 1.350000 Total energy: -474.456326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.456326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.927150 (E_RNA) where: Base-Base interactions energy: -347.803 where: short stacking energy: -133.492 Base-Backbone interact. energy: -0.006 local terms energy: -127.118174 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -554.110309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.110309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.758657 (E_RNA) where: Base-Base interactions energy: -393.309 where: short stacking energy: -153.919 Base-Backbone interact. energy: 0.633 local terms energy: -162.327643 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -564.279324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.279324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.583343 (E_RNA) where: Base-Base interactions energy: -409.637 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.231 local terms energy: -154.715735 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -53.487 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -557.367180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.367180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.578591 (E_RNA) where: Base-Base interactions energy: -394.543 where: short stacking energy: -152.866 Base-Backbone interact. energy: -0.008 local terms energy: -164.229235 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -530.103790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.103790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.645051 (E_RNA) where: Base-Base interactions energy: -384.013 where: short stacking energy: -145.579 Base-Backbone interact. energy: -0.016 local terms energy: -146.615611 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -526.230176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.230176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.618710 (E_RNA) where: Base-Base interactions energy: -373.838 where: short stacking energy: -150.975 Base-Backbone interact. energy: -0.170 local terms energy: -152.610820 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -518.042786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.042786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.853117 (E_RNA) where: Base-Base interactions energy: -379.461 where: short stacking energy: -147.855 Base-Backbone interact. energy: -0.004 local terms energy: -139.387878 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -513.006918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.006918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.176518 (E_RNA) where: Base-Base interactions energy: -369.333 where: short stacking energy: -145.389 Base-Backbone interact. energy: -0.049 local terms energy: -146.281123 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.487 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -501.086861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.086861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.821071 (E_RNA) where: Base-Base interactions energy: -362.914 where: short stacking energy: -144.084 Base-Backbone interact. energy: -0.004 local terms energy: -138.903282 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -496.696550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.696550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.054446 (E_RNA) where: Base-Base interactions energy: -360.406 where: short stacking energy: -141.766 Base-Backbone interact. energy: -0.327 local terms energy: -136.321901 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -477.960840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.960840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.563098 (E_RNA) where: Base-Base interactions energy: -352.410 where: short stacking energy: -137.653 Base-Backbone interact. energy: -0.061 local terms energy: -126.091229 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -41.478 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: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -563.837639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.837639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.892904 (E_RNA) where: Base-Base interactions energy: -398.162 where: short stacking energy: -154.692 Base-Backbone interact. energy: -0.293 local terms energy: -165.438400 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -549.290200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.290200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.454546 (E_RNA) where: Base-Base interactions energy: -383.246 where: short stacking energy: -152.377 Base-Backbone interact. energy: -0.020 local terms energy: -166.188787 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -543.523807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.523807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.736820 (E_RNA) where: Base-Base interactions energy: -380.857 where: short stacking energy: -151.143 Base-Backbone interact. energy: -0.004 local terms energy: -162.876107 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -46.325 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: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -539.151216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.151216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.463756 (E_RNA) where: Base-Base interactions energy: -388.332 where: short stacking energy: -150.504 Base-Backbone interact. energy: -0.242 local terms energy: -150.890019 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -49.704 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: 279 Temperature: 1.100000 Total energy: -515.075619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.075619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.033354 (E_RNA) where: Base-Base interactions energy: -366.222 where: short stacking energy: -137.981 Base-Backbone interact. energy: -0.012 local terms energy: -153.069770 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -531.157960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.157960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.270357 (E_RNA) where: Base-Base interactions energy: -380.749 where: short stacking energy: -147.724 Base-Backbone interact. energy: -0.001 local terms energy: -150.520279 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -48.145 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: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -485.414418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.414418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.835876 (E_RNA) where: Base-Base interactions energy: -349.827 where: short stacking energy: -134.719 Base-Backbone interact. energy: -0.003 local terms energy: -137.246203 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -501.000292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.000292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.397274 (E_RNA) where: Base-Base interactions energy: -360.936 where: short stacking energy: -148.483 Base-Backbone interact. energy: -0.004 local terms energy: -143.074068 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.617 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -510.827210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.827210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.545937 (E_RNA) where: Base-Base interactions energy: -371.994 where: short stacking energy: -146.630 Base-Backbone interact. energy: -0.002 local terms energy: -139.550350 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -45.841 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: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -469.209824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.209824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.159634 (E_RNA) where: Base-Base interactions energy: -343.521 where: short stacking energy: -126.132 Base-Backbone interact. energy: -0.122 local terms energy: -126.712773 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -566.225119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.225119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.539170 (E_RNA) where: Base-Base interactions energy: -398.787 where: short stacking energy: -159.554 Base-Backbone interact. energy: -0.001 local terms energy: -167.750857 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -553.334989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.334989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.646273 (E_RNA) where: Base-Base interactions energy: -386.053 where: short stacking energy: -146.620 Base-Backbone interact. energy: -0.296 local terms energy: -167.296971 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -50.686 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: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -542.200028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.200028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.353987 (E_RNA) where: Base-Base interactions energy: -384.962 where: short stacking energy: -153.258 Base-Backbone interact. energy: 0.071 local terms energy: -158.400059 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.154 (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: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -534.373325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.373325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.478150 (E_RNA) where: Base-Base interactions energy: -381.466 where: short stacking energy: -151.860 Base-Backbone interact. energy: -0.000 local terms energy: -153.011679 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -49.852 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: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -533.914696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.914696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.009722 (E_RNA) where: Base-Base interactions energy: -383.836 where: short stacking energy: -152.525 Base-Backbone interact. energy: -0.018 local terms energy: -150.156469 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -48.658 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: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -502.228606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.228606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.493663 (E_RNA) where: Base-Base interactions energy: -359.410 where: short stacking energy: -133.116 Base-Backbone interact. energy: -1.365 local terms energy: -141.718804 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -43.725 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: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -504.070812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.070812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.405874 (E_RNA) where: Base-Base interactions energy: -369.249 where: short stacking energy: -140.377 Base-Backbone interact. energy: -0.013 local terms energy: -135.900516 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -504.874677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.874677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.226493 (E_RNA) where: Base-Base interactions energy: -357.059 where: short stacking energy: -139.747 Base-Backbone interact. energy: -0.004 local terms energy: -148.163863 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -467.019007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.019007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.608958 (E_RNA) where: Base-Base interactions energy: -338.794 where: short stacking energy: -126.274 Base-Backbone interact. energy: -0.465 local terms energy: -128.350203 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -496.320225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.320225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.024424 (E_RNA) where: Base-Base interactions energy: -355.156 where: short stacking energy: -151.589 Base-Backbone interact. energy: -0.130 local terms energy: -141.737887 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -557.777751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.777751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.929821 (E_RNA) where: Base-Base interactions energy: -392.155 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.279 local terms energy: -165.495368 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -48.970 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: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -561.948525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.948525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.104599 (E_RNA) where: Base-Base interactions energy: -402.117 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.002 local terms energy: -159.984791 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -50.099 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: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -536.805022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.805022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.033539 (E_RNA) where: Base-Base interactions energy: -385.892 where: short stacking energy: -155.202 Base-Backbone interact. energy: -0.042 local terms energy: -151.212004 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -538.798768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.798768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.015215 (E_RNA) where: Base-Base interactions energy: -378.311 where: short stacking energy: -147.395 Base-Backbone interact. energy: -0.045 local terms energy: -160.659746 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -48.831 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: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -525.428105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.428105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.734627 (E_RNA) where: Base-Base interactions energy: -378.240 where: short stacking energy: -149.775 Base-Backbone interact. energy: -0.602 local terms energy: -146.892610 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -46.223 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: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -501.255458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.255458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.539745 (E_RNA) where: Base-Base interactions energy: -360.794 where: short stacking energy: -143.401 Base-Backbone interact. energy: -0.006 local terms energy: -141.154098 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -513.283671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.283671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.699158 (E_RNA) where: Base-Base interactions energy: -379.932 where: short stacking energy: -148.834 Base-Backbone interact. energy: -0.335 local terms energy: -133.431640 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -47.370 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: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -477.639263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.639263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.293887 (E_RNA) where: Base-Base interactions energy: -362.493 where: short stacking energy: -141.341 Base-Backbone interact. energy: -0.357 local terms energy: -116.443812 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -8.791 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -40.906 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: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -486.073106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.073106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.595781 (E_RNA) where: Base-Base interactions energy: -349.817 where: short stacking energy: -132.110 Base-Backbone interact. energy: -0.101 local terms energy: -136.677346 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -499.337648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.337648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.945193 (E_RNA) where: Base-Base interactions energy: -365.831 where: short stacking energy: -143.833 Base-Backbone interact. energy: -0.027 local terms energy: -134.087857 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -45.846 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: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -554.910787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.910787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.321144 (E_RNA) where: Base-Base interactions energy: -395.224 where: short stacking energy: -152.842 Base-Backbone interact. energy: -0.180 local terms energy: -160.068812 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -549.471236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.471236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.645358 (E_RNA) where: Base-Base interactions energy: -382.121 where: short stacking energy: -146.983 Base-Backbone interact. energy: -0.006 local terms energy: -167.518975 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -45.401 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: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -541.294860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.294860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.579357 (E_RNA) where: Base-Base interactions energy: -382.988 where: short stacking energy: -149.056 Base-Backbone interact. energy: -0.000 local terms energy: -158.591257 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -538.688833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.688833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.977638 (E_RNA) where: Base-Base interactions energy: -374.044 where: short stacking energy: -150.944 Base-Backbone interact. energy: -0.000 local terms energy: -164.932917 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -526.158184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.158184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.432910 (E_RNA) where: Base-Base interactions energy: -386.538 where: short stacking energy: -148.691 Base-Backbone interact. energy: -0.010 local terms energy: -141.336112 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -518.236078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.236078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.753438 (E_RNA) where: Base-Base interactions energy: -371.381 where: short stacking energy: -147.099 Base-Backbone interact. energy: -0.329 local terms energy: -147.043451 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -499.017026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.017026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.426951 (E_RNA) where: Base-Base interactions energy: -362.084 where: short stacking energy: -137.215 Base-Backbone interact. energy: -0.077 local terms energy: -137.266018 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -494.435937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.435937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.257141 (E_RNA) where: Base-Base interactions energy: -353.937 where: short stacking energy: -135.829 Base-Backbone interact. energy: -0.718 local terms energy: -141.785047 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -483.095643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.095643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.263042 (E_RNA) where: Base-Base interactions energy: -350.917 where: short stacking energy: -132.359 Base-Backbone interact. energy: -0.002 local terms energy: -132.343924 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -44.355 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: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -476.348306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.348306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.187373 (E_RNA) where: Base-Base interactions energy: -338.453 where: short stacking energy: -127.628 Base-Backbone interact. energy: -0.231 local terms energy: -138.503190 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -556.699553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.699553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.056014 (E_RNA) where: Base-Base interactions energy: -396.813 where: short stacking energy: -155.589 Base-Backbone interact. energy: 0.391 local terms energy: -160.633834 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -553.112280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.112280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.482393 (E_RNA) where: Base-Base interactions energy: -394.217 where: short stacking energy: -160.925 Base-Backbone interact. energy: -0.240 local terms energy: -159.025804 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -51.719 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: 283 Temperature: 1.000000 Total energy: -546.061703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.061703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.653063 (E_RNA) where: Base-Base interactions energy: -382.858 where: short stacking energy: -154.174 Base-Backbone interact. energy: -0.001 local terms energy: -163.794119 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -548.037408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.037408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.383052 (E_RNA) where: Base-Base interactions energy: -393.088 where: short stacking energy: -155.809 Base-Backbone interact. energy: -0.044 local terms energy: -155.251506 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -51.490 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: 283 Temperature: 1.100000 Total energy: -519.411303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.411303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.541709 (E_RNA) where: Base-Base interactions energy: -370.334 where: short stacking energy: -141.966 Base-Backbone interact. energy: -0.001 local terms energy: -149.295545 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -518.250640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.250640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.690920 (E_RNA) where: Base-Base interactions energy: -380.724 where: short stacking energy: -143.610 Base-Backbone interact. energy: -0.108 local terms energy: -137.858486 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -505.877502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.877502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.220490 (E_RNA) where: Base-Base interactions energy: -373.282 where: short stacking energy: -146.956 Base-Backbone interact. energy: -0.042 local terms energy: -132.925369 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -484.146473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.146473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.791846 (E_RNA) where: Base-Base interactions energy: -357.553 where: short stacking energy: -135.469 Base-Backbone interact. energy: -0.010 local terms energy: -127.229294 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -487.560540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.560540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.684499 (E_RNA) where: Base-Base interactions energy: -353.565 where: short stacking energy: -136.092 Base-Backbone interact. energy: -0.661 local terms energy: -136.505868 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -493.274262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.274262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.928421 (E_RNA) where: Base-Base interactions energy: -373.090 where: short stacking energy: -149.023 Base-Backbone interact. energy: -0.011 local terms energy: -120.827105 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -46.194 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: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -558.324247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.324247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.575587 (E_RNA) where: Base-Base interactions energy: -393.505 where: short stacking energy: -157.354 Base-Backbone interact. energy: -0.001 local terms energy: -165.069307 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -49.605 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: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -550.809663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.809663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.119381 (E_RNA) where: Base-Base interactions energy: -385.590 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.184 local terms energy: -165.345365 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -49.012 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: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -536.636321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.636321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.929309 (E_RNA) where: Base-Base interactions energy: -388.917 where: short stacking energy: -156.435 Base-Backbone interact. energy: -0.014 local terms energy: -147.998382 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -539.062095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.062095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.385335 (E_RNA) where: Base-Base interactions energy: -385.246 where: short stacking energy: -154.329 Base-Backbone interact. energy: -0.033 local terms energy: -154.106242 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -48.012 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: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -522.491831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.491831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.676995 (E_RNA) where: Base-Base interactions energy: -381.499 where: short stacking energy: -147.571 Base-Backbone interact. energy: -0.040 local terms energy: -141.138125 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -46.374 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: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -520.600618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.600618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.195412 (E_RNA) where: Base-Base interactions energy: -375.190 where: short stacking energy: -149.506 Base-Backbone interact. energy: -0.013 local terms energy: -145.992510 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -503.914106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.914106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.980850 (E_RNA) where: Base-Base interactions energy: -365.116 where: short stacking energy: -136.623 Base-Backbone interact. energy: -0.003 local terms energy: -140.802414 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -501.061665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.061665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.769713 (E_RNA) where: Base-Base interactions energy: -350.619 where: short stacking energy: -133.914 Base-Backbone interact. energy: -0.010 local terms energy: -151.141195 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -502.591874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.591874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.876849 (E_RNA) where: Base-Base interactions energy: -365.110 where: short stacking energy: -139.936 Base-Backbone interact. energy: 0.008 local terms energy: -137.774965 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -47.298 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: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -485.959983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.959983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.474119 (E_RNA) where: Base-Base interactions energy: -352.696 where: short stacking energy: -129.757 Base-Backbone interact. energy: -0.009 local terms energy: -134.660249 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -554.228359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.228359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.751631 (E_RNA) where: Base-Base interactions energy: -395.183 where: short stacking energy: -153.527 Base-Backbone interact. energy: -0.006 local terms energy: -159.562788 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -549.654177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.654177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.984432 (E_RNA) where: Base-Base interactions energy: -392.396 where: short stacking energy: -158.256 Base-Backbone interact. energy: -0.124 local terms energy: -157.881826 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -534.700237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.700237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.794547 (E_RNA) where: Base-Base interactions energy: -383.972 where: short stacking energy: -155.544 Base-Backbone interact. energy: -0.000 local terms energy: -150.822204 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -50.068 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: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -544.782561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.782561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.146549 (E_RNA) where: Base-Base interactions energy: -388.688 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.023 local terms energy: -156.435195 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -529.491095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.491095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.256210 (E_RNA) where: Base-Base interactions energy: -382.668 where: short stacking energy: -151.532 Base-Backbone interact. energy: -0.006 local terms energy: -147.582288 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -50.211 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: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -514.318716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.318716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.788409 (E_RNA) where: Base-Base interactions energy: -376.374 where: short stacking energy: -143.452 Base-Backbone interact. energy: -0.003 local terms energy: -138.411630 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -46.118 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: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -505.424192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.424192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.125755 (E_RNA) where: Base-Base interactions energy: -365.009 where: short stacking energy: -144.452 Base-Backbone interact. energy: -0.029 local terms energy: -141.088401 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -44.370 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: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -497.727775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.727775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.081228 (E_RNA) where: Base-Base interactions energy: -362.495 where: short stacking energy: -149.148 Base-Backbone interact. energy: -0.001 local terms energy: -135.585121 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -48.971 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: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -501.877063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.877063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.183272 (E_RNA) where: Base-Base interactions energy: -357.664 where: short stacking energy: -140.370 Base-Backbone interact. energy: -0.001 local terms energy: -144.518334 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -44.257 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: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -480.693427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.693427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.269558 (E_RNA) where: Base-Base interactions energy: -349.730 where: short stacking energy: -136.890 Base-Backbone interact. energy: -0.002 local terms energy: -132.538027 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -45.403 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -558.603742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.603742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.044448 (E_RNA) where: Base-Base interactions energy: -396.938 where: short stacking energy: -156.705 Base-Backbone interact. energy: -0.128 local terms energy: -162.804174 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -546.970156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.970156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.543962 (E_RNA) where: Base-Base interactions energy: -391.953 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.019 local terms energy: -155.571145 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -539.892063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.892063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.395444 (E_RNA) where: Base-Base interactions energy: -376.656 where: short stacking energy: -149.557 Base-Backbone interact. energy: -0.006 local terms energy: -163.733957 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -529.370687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.370687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.706201 (E_RNA) where: Base-Base interactions energy: -387.068 where: short stacking energy: -151.022 Base-Backbone interact. energy: -0.001 local terms energy: -142.637270 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -50.929 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: 286 Temperature: 1.100000 Total energy: -520.213646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.213646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.312925 (E_RNA) where: Base-Base interactions energy: -375.471 where: short stacking energy: -139.455 Base-Backbone interact. energy: -0.103 local terms energy: -144.763263 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -531.910193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.910193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.030659 (E_RNA) where: Base-Base interactions energy: -383.885 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.010 local terms energy: -148.135020 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -51.278 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: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -510.913626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.913626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.733920 (E_RNA) where: Base-Base interactions energy: -376.222 where: short stacking energy: -146.002 Base-Backbone interact. energy: -0.003 local terms energy: -135.508918 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -46.583 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: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -489.344148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.344148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.562146 (E_RNA) where: Base-Base interactions energy: -355.993 where: short stacking energy: -133.542 Base-Backbone interact. energy: -0.090 local terms energy: -134.421547 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -493.899357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.899357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.265163 (E_RNA) where: Base-Base interactions energy: -346.306 where: short stacking energy: -141.455 Base-Backbone interact. energy: 0.527 local terms energy: -149.486488 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -497.224384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.224384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.712646 (E_RNA) where: Base-Base interactions energy: -356.184 where: short stacking energy: -135.721 Base-Backbone interact. energy: -0.002 local terms energy: -141.527480 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -561.513345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.513345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.700477 (E_RNA) where: Base-Base interactions energy: -395.334 where: short stacking energy: -160.148 Base-Backbone interact. energy: 0.717 local terms energy: -167.083950 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -49.505 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: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -550.735796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.735796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.861709 (E_RNA) where: Base-Base interactions energy: -392.796 where: short stacking energy: -153.994 Base-Backbone interact. energy: -0.001 local terms energy: -158.065218 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -50.097 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: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -544.268817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.268817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.446039 (E_RNA) where: Base-Base interactions energy: -378.876 where: short stacking energy: -149.313 Base-Backbone interact. energy: -0.002 local terms energy: -165.568474 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -520.241546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.241546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.457288 (E_RNA) where: Base-Base interactions energy: -368.961 where: short stacking energy: -139.094 Base-Backbone interact. energy: -0.002 local terms energy: -151.494166 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -540.680620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.680620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.872781 (E_RNA) where: Base-Base interactions energy: -396.405 where: short stacking energy: -158.984 Base-Backbone interact. energy: 0.162 local terms energy: -144.629682 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -525.659961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.659961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.894403 (E_RNA) where: Base-Base interactions energy: -380.029 where: short stacking energy: -150.109 Base-Backbone interact. energy: -0.045 local terms energy: -145.819726 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -518.840154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.840154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.351940 (E_RNA) where: Base-Base interactions energy: -370.290 where: short stacking energy: -147.083 Base-Backbone interact. energy: -0.007 local terms energy: -149.055288 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -46.364 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: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -500.107414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.107414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.322355 (E_RNA) where: Base-Base interactions energy: -360.940 where: short stacking energy: -139.392 Base-Backbone interact. energy: -0.013 local terms energy: -141.922011 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.554 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -487.075283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.075283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.263014 (E_RNA) where: Base-Base interactions energy: -353.781 where: short stacking energy: -138.652 Base-Backbone interact. energy: -0.217 local terms energy: -133.265371 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -43.965 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: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -481.865916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.865916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.381484 (E_RNA) where: Base-Base interactions energy: -357.090 where: short stacking energy: -139.575 Base-Backbone interact. energy: -0.051 local terms energy: -125.423956 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -566.315397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.315397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.385158 (E_RNA) where: Base-Base interactions energy: -397.968 where: short stacking energy: -156.530 Base-Backbone interact. energy: -0.030 local terms energy: -168.769420 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -548.501366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.501366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.033890 (E_RNA) where: Base-Base interactions energy: -390.093 where: short stacking energy: -153.113 Base-Backbone interact. energy: -0.001 local terms energy: -159.598685 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -547.759469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.759469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.002648 (E_RNA) where: Base-Base interactions energy: -391.734 where: short stacking energy: -155.898 Base-Backbone interact. energy: 1.293 local terms energy: -157.561526 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -529.828919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.828919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.085429 (E_RNA) where: Base-Base interactions energy: -378.348 where: short stacking energy: -147.445 Base-Backbone interact. energy: -0.013 local terms energy: -151.724376 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -533.064269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.064269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.679122 (E_RNA) where: Base-Base interactions energy: -381.911 where: short stacking energy: -151.105 Base-Backbone interact. energy: -0.031 local terms energy: -151.737265 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -532.589487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.589487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.641076 (E_RNA) where: Base-Base interactions energy: -387.669 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.331 local terms energy: -144.641713 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -47.342 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: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -505.945930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.945930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.411609 (E_RNA) where: Base-Base interactions energy: -371.050 where: short stacking energy: -144.046 Base-Backbone interact. energy: -0.054 local terms energy: -135.306651 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -44.594 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: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -492.218195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.218195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.633330 (E_RNA) where: Base-Base interactions energy: -348.744 where: short stacking energy: -137.062 Base-Backbone interact. energy: -0.070 local terms energy: -144.006072 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -512.546326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.546326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.985111 (E_RNA) where: Base-Base interactions energy: -365.588 where: short stacking energy: -146.794 Base-Backbone interact. energy: -0.003 local terms energy: -147.394821 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -48.895 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: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -474.255806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.255806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.610662 (E_RNA) where: Base-Base interactions energy: -355.134 where: short stacking energy: -133.583 Base-Backbone interact. energy: -0.033 local terms energy: -119.443286 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -38.458 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: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -565.334294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.334294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.836828 (E_RNA) where: Base-Base interactions energy: -398.109 where: short stacking energy: -160.768 Base-Backbone interact. energy: -0.013 local terms energy: -167.714939 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -53.227 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: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -558.080905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.080905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.513332 (E_RNA) where: Base-Base interactions energy: -389.225 where: short stacking energy: -151.145 Base-Backbone interact. energy: -0.152 local terms energy: -169.136794 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -49.881 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: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -541.931150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.931150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.173160 (E_RNA) where: Base-Base interactions energy: -386.508 where: short stacking energy: -149.814 Base-Backbone interact. energy: -0.001 local terms energy: -156.625682 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -550.177811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.177811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.205168 (E_RNA) where: Base-Base interactions energy: -392.505 where: short stacking energy: -156.949 Base-Backbone interact. energy: -0.005 local terms energy: -158.695625 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -532.188853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.188853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.884699 (E_RNA) where: Base-Base interactions energy: -378.909 where: short stacking energy: -154.476 Base-Backbone interact. energy: -0.002 local terms energy: -154.944492 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -514.408660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.408660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.819018 (E_RNA) where: Base-Base interactions energy: -363.916 where: short stacking energy: -143.431 Base-Backbone interact. energy: -1.088 local terms energy: -149.815187 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -45.545 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: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -499.576785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.576785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.994886 (E_RNA) where: Base-Base interactions energy: -359.389 where: short stacking energy: -144.180 Base-Backbone interact. energy: -0.635 local terms energy: -139.970544 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -43.424 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: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -516.826407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.826407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.280190 (E_RNA) where: Base-Base interactions energy: -366.244 where: short stacking energy: -140.078 Base-Backbone interact. energy: -0.002 local terms energy: -151.033603 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -488.549656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.549656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.152143 (E_RNA) where: Base-Base interactions energy: -351.463 where: short stacking energy: -134.203 Base-Backbone interact. energy: -0.831 local terms energy: -138.217113 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -42.655 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -458.648258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.648258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.172197 (E_RNA) where: Base-Base interactions energy: -322.274 where: short stacking energy: -122.746 Base-Backbone interact. energy: -0.008 local terms energy: -136.890154 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -40.095 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: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -563.897586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.897586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.994780 (E_RNA) where: Base-Base interactions energy: -401.783 where: short stacking energy: -159.832 Base-Backbone interact. energy: -0.175 local terms energy: -162.036517 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -50.421 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: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -550.567719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.567719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.941403 (E_RNA) where: Base-Base interactions energy: -398.680 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.001 local terms energy: -152.260022 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -539.864546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.864546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.472946 (E_RNA) where: Base-Base interactions energy: -378.455 where: short stacking energy: -146.790 Base-Backbone interact. energy: -0.003 local terms energy: -162.014372 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -554.288600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.288600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.586494 (E_RNA) where: Base-Base interactions energy: -397.370 where: short stacking energy: -157.896 Base-Backbone interact. energy: -0.003 local terms energy: -157.213059 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -46.131 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: 290 Temperature: 1.100000 Total energy: -522.786428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.786428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.053542 (E_RNA) where: Base-Base interactions energy: -376.077 where: short stacking energy: -148.267 Base-Backbone interact. energy: -0.013 local terms energy: -146.963523 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -46.394 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: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -522.830912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.830912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.275822 (E_RNA) where: Base-Base interactions energy: -366.407 where: short stacking energy: -140.661 Base-Backbone interact. energy: -0.300 local terms energy: -156.569334 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -47.024 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: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -518.020628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.020628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.200768 (E_RNA) where: Base-Base interactions energy: -366.780 where: short stacking energy: -151.281 Base-Backbone interact. energy: -0.295 local terms energy: -152.126400 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -499.012308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.012308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.811303 (E_RNA) where: Base-Base interactions energy: -353.712 where: short stacking energy: -139.218 Base-Backbone interact. energy: -0.008 local terms energy: -146.090937 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -483.704203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.704203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.875602 (E_RNA) where: Base-Base interactions energy: -355.302 where: short stacking energy: -134.280 Base-Backbone interact. energy: 0.342 local terms energy: -128.915569 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -473.661682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.661682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.964006 (E_RNA) where: Base-Base interactions energy: -351.032 where: short stacking energy: -134.562 Base-Backbone interact. energy: -0.145 local terms energy: -122.786539 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -5.537 tors. eta vs tors. theta energy: -43.772 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: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -560.648929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.648929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.773892 (E_RNA) where: Base-Base interactions energy: -393.408 where: short stacking energy: -152.597 Base-Backbone interact. energy: -0.108 local terms energy: -168.378000 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -563.897498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.897498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.990364 (E_RNA) where: Base-Base interactions energy: -404.458 where: short stacking energy: -160.693 Base-Backbone interact. energy: -0.044 local terms energy: -159.488913 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -50.947 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: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -536.471105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.471105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.948449 (E_RNA) where: Base-Base interactions energy: -380.743 where: short stacking energy: -154.062 Base-Backbone interact. energy: -0.008 local terms energy: -156.197451 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -46.452 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: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -527.999682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.999682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.318521 (E_RNA) where: Base-Base interactions energy: -380.185 where: short stacking energy: -150.486 Base-Backbone interact. energy: -0.006 local terms energy: -148.128216 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -48.769 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: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -523.006214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.006214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.550572 (E_RNA) where: Base-Base interactions energy: -369.582 where: short stacking energy: -143.367 Base-Backbone interact. energy: -0.151 local terms energy: -153.817180 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -530.383066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.383066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.703118 (E_RNA) where: Base-Base interactions energy: -377.333 where: short stacking energy: -146.277 Base-Backbone interact. energy: -0.122 local terms energy: -155.117074 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -514.956746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.956746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.885214 (E_RNA) where: Base-Base interactions energy: -368.312 where: short stacking energy: -148.610 Base-Backbone interact. energy: -0.001 local terms energy: -147.572974 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -43.959 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -495.587193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.587193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.122355 (E_RNA) where: Base-Base interactions energy: -353.601 where: short stacking energy: -133.775 Base-Backbone interact. energy: -0.038 local terms energy: -142.551201 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -491.762759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.762759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.003264 (E_RNA) where: Base-Base interactions energy: -367.942 where: short stacking energy: -139.582 Base-Backbone interact. energy: -0.007 local terms energy: -124.054108 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -41.605 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: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -490.799702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.799702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.327330 (E_RNA) where: Base-Base interactions energy: -353.032 where: short stacking energy: -133.732 Base-Backbone interact. energy: 0.273 local terms energy: -138.568107 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -559.459536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.459536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.564246 (E_RNA) where: Base-Base interactions energy: -405.167 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.011 local terms energy: -154.386702 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -50.602 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: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -558.288337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.288337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.360286 (E_RNA) where: Base-Base interactions energy: -396.920 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.002 local terms energy: -161.437878 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -538.082191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.082191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.458115 (E_RNA) where: Base-Base interactions energy: -384.024 where: short stacking energy: -146.699 Base-Backbone interact. energy: -0.006 local terms energy: -154.428607 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -44.676 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: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -527.752349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.752349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.841671 (E_RNA) where: Base-Base interactions energy: -373.543 where: short stacking energy: -146.503 Base-Backbone interact. energy: -0.039 local terms energy: -154.259473 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -48.540 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: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -525.848596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.848596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.382008 (E_RNA) where: Base-Base interactions energy: -380.020 where: short stacking energy: -147.996 Base-Backbone interact. energy: -0.016 local terms energy: -146.345952 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -48.466 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: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -529.757921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.757921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.777896 (E_RNA) where: Base-Base interactions energy: -379.406 where: short stacking energy: -152.140 Base-Backbone interact. energy: -0.007 local terms energy: -150.918057 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -517.625282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.625282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.175238 (E_RNA) where: Base-Base interactions energy: -376.843 where: short stacking energy: -147.126 Base-Backbone interact. energy: -0.016 local terms energy: -141.315513 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -502.284227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.284227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.343784 (E_RNA) where: Base-Base interactions energy: -363.403 where: short stacking energy: -145.077 Base-Backbone interact. energy: -0.198 local terms energy: -139.741925 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -47.220 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: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -520.510364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.510364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.758170 (E_RNA) where: Base-Base interactions energy: -372.815 where: short stacking energy: -141.948 Base-Backbone interact. energy: -0.003 local terms energy: -147.940739 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -45.764 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: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -482.352304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.352304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.845676 (E_RNA) where: Base-Base interactions energy: -351.073 where: short stacking energy: -135.639 Base-Backbone interact. energy: -0.090 local terms energy: -131.682449 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -40.057 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: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -563.994120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.994120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.670626 (E_RNA) where: Base-Base interactions energy: -399.928 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.001 local terms energy: -164.770430 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -551.057347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.057347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.540301 (E_RNA) where: Base-Base interactions energy: -392.691 where: short stacking energy: -154.019 Base-Backbone interact. energy: -0.020 local terms energy: -158.829110 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -548.453825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.453825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.796427 (E_RNA) where: Base-Base interactions energy: -388.105 where: short stacking energy: -154.109 Base-Backbone interact. energy: -0.042 local terms energy: -160.649383 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -548.993314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.993314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.413467 (E_RNA) where: Base-Base interactions energy: -387.400 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.001 local terms energy: -162.012584 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -49.037 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: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -532.936541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.936541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.031468 (E_RNA) where: Base-Base interactions energy: -381.773 where: short stacking energy: -155.522 Base-Backbone interact. energy: -0.001 local terms energy: -151.257125 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -50.382 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: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -517.107762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.107762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.442680 (E_RNA) where: Base-Base interactions energy: -370.998 where: short stacking energy: -139.069 Base-Backbone interact. energy: -0.001 local terms energy: -146.443517 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -45.651 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: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -516.595246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.595246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.158131 (E_RNA) where: Base-Base interactions energy: -381.817 where: short stacking energy: -156.857 Base-Backbone interact. energy: -0.005 local terms energy: -135.505678 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -499.049525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.049525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.712212 (E_RNA) where: Base-Base interactions energy: -357.088 where: short stacking energy: -135.028 Base-Backbone interact. energy: -0.144 local terms energy: -143.137914 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -490.210530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.210530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.883481 (E_RNA) where: Base-Base interactions energy: -353.882 where: short stacking energy: -137.227 Base-Backbone interact. energy: -0.091 local terms energy: -136.910756 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -41.047 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: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -481.450116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.450116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.332890 (E_RNA) where: Base-Base interactions energy: -339.874 where: short stacking energy: -130.871 Base-Backbone interact. energy: -0.663 local terms energy: -141.796336 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -553.249613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.249613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.260443 (E_RNA) where: Base-Base interactions energy: -392.578 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.003 local terms energy: -160.679695 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -550.086111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.086111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.471680 (E_RNA) where: Base-Base interactions energy: -394.492 where: short stacking energy: -159.837 Base-Backbone interact. energy: -0.003 local terms energy: -156.028520 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -545.296195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.296195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.829903 (E_RNA) where: Base-Base interactions energy: -377.768 where: short stacking energy: -151.361 Base-Backbone interact. energy: -0.001 local terms energy: -168.060995 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -544.970078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.970078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.294622 (E_RNA) where: Base-Base interactions energy: -390.714 where: short stacking energy: -159.001 Base-Backbone interact. energy: -0.006 local terms energy: -154.574089 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -528.728246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.728246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.848800 (E_RNA) where: Base-Base interactions energy: -386.756 where: short stacking energy: -152.319 Base-Backbone interact. energy: -0.001 local terms energy: -142.092606 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -44.446 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: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -534.419026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.419026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.524620 (E_RNA) where: Base-Base interactions energy: -374.479 where: short stacking energy: -146.394 Base-Backbone interact. energy: 0.002 local terms energy: -160.047469 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -505.096675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.096675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.911441 (E_RNA) where: Base-Base interactions energy: -363.079 where: short stacking energy: -141.553 Base-Backbone interact. energy: -0.011 local terms energy: -142.821196 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -528.533182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.533182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.921363 (E_RNA) where: Base-Base interactions energy: -376.904 where: short stacking energy: -154.357 Base-Backbone interact. energy: -0.059 local terms energy: -151.957770 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -50.638 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: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -518.393763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.393763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.757417 (E_RNA) where: Base-Base interactions energy: -366.844 where: short stacking energy: -148.061 Base-Backbone interact. energy: -0.002 local terms energy: -151.911876 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -489.299636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.299636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.952996 (E_RNA) where: Base-Base interactions energy: -362.281 where: short stacking energy: -137.460 Base-Backbone interact. energy: 0.081 local terms energy: -127.933370 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -558.419661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.419661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.543465 (E_RNA) where: Base-Base interactions energy: -396.681 where: short stacking energy: -153.589 Base-Backbone interact. energy: -0.001 local terms energy: -161.861352 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -549.690237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.690237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.177530 (E_RNA) where: Base-Base interactions energy: -390.738 where: short stacking energy: -159.719 Base-Backbone interact. energy: -0.157 local terms energy: -159.712538 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -544.737280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.737280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.214795 (E_RNA) where: Base-Base interactions energy: -388.501 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.118 local terms energy: -156.595642 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -48.205 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: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -544.766867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.766867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.142793 (E_RNA) where: Base-Base interactions energy: -394.962 where: short stacking energy: -162.269 Base-Backbone interact. energy: -0.002 local terms energy: -150.178985 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -528.299234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.299234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.692570 (E_RNA) where: Base-Base interactions energy: -384.600 where: short stacking energy: -152.008 Base-Backbone interact. energy: -0.007 local terms energy: -144.085374 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -43.730 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: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -522.673994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.673994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.960010 (E_RNA) where: Base-Base interactions energy: -374.077 where: short stacking energy: -145.741 Base-Backbone interact. energy: -0.010 local terms energy: -148.872766 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -46.855 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: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -525.357429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.357429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.620524 (E_RNA) where: Base-Base interactions energy: -368.253 where: short stacking energy: -145.168 Base-Backbone interact. energy: -0.002 local terms energy: -157.365748 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -46.613 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: 295 Temperature: 1.250000 Total energy: -500.548403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.548403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.685671 (E_RNA) where: Base-Base interactions energy: -355.790 where: short stacking energy: -137.401 Base-Backbone interact. energy: -0.040 local terms energy: -145.180119 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -494.126023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.126023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.725088 (E_RNA) where: Base-Base interactions energy: -356.292 where: short stacking energy: -140.852 Base-Backbone interact. energy: -0.012 local terms energy: -138.421548 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -488.636754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.636754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.985559 (E_RNA) where: Base-Base interactions energy: -358.703 where: short stacking energy: -136.348 Base-Backbone interact. energy: 1.375 local terms energy: -131.658311 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -47.299 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: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -555.470065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.470065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.701501 (E_RNA) where: Base-Base interactions energy: -390.664 where: short stacking energy: -154.084 Base-Backbone interact. energy: -0.266 local terms energy: -164.771602 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -543.776491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.776491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.014694 (E_RNA) where: Base-Base interactions energy: -384.729 where: short stacking energy: -152.201 Base-Backbone interact. energy: -0.009 local terms energy: -159.738262 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -552.624005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.624005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.793615 (E_RNA) where: Base-Base interactions energy: -384.469 where: short stacking energy: -150.211 Base-Backbone interact. energy: -0.022 local terms energy: -168.302862 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -538.152069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.152069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.651018 (E_RNA) where: Base-Base interactions energy: -385.718 where: short stacking energy: -156.362 Base-Backbone interact. energy: -0.054 local terms energy: -152.878324 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -514.334938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.334938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.333555 (E_RNA) where: Base-Base interactions energy: -366.064 where: short stacking energy: -141.654 Base-Backbone interact. energy: 0.429 local terms energy: -150.151120 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -523.508216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.508216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.007993 (E_RNA) where: Base-Base interactions energy: -376.324 where: short stacking energy: -144.093 Base-Backbone interact. energy: 0.260 local terms energy: -147.944460 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -516.232352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.232352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.557114 (E_RNA) where: Base-Base interactions energy: -378.663 where: short stacking energy: -147.896 Base-Backbone interact. energy: -0.004 local terms energy: -137.890684 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -514.173126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.173126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.379767 (E_RNA) where: Base-Base interactions energy: -365.776 where: short stacking energy: -142.699 Base-Backbone interact. energy: -0.033 local terms energy: -148.569942 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -49.265 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: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -495.241596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.241596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.126152 (E_RNA) where: Base-Base interactions energy: -351.761 where: short stacking energy: -136.496 Base-Backbone interact. energy: -0.489 local terms energy: -143.875283 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -489.389262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.389262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.780265 (E_RNA) where: Base-Base interactions energy: -350.450 where: short stacking energy: -138.796 Base-Backbone interact. energy: -0.055 local terms energy: -140.274986 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -561.252638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.252638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.322889 (E_RNA) where: Base-Base interactions energy: -398.465 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.030 local terms energy: -162.827966 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -542.506910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.506910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.823644 (E_RNA) where: Base-Base interactions energy: -380.015 where: short stacking energy: -146.363 Base-Backbone interact. energy: -0.062 local terms energy: -162.746891 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -544.676271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.676271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.113025 (E_RNA) where: Base-Base interactions energy: -385.995 where: short stacking energy: -154.564 Base-Backbone interact. energy: -0.022 local terms energy: -159.095103 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -49.479 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: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -547.509470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.509470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.693175 (E_RNA) where: Base-Base interactions energy: -388.473 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.004 local terms energy: -159.258368 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -515.131127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.131127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.359942 (E_RNA) where: Base-Base interactions energy: -376.010 where: short stacking energy: -143.021 Base-Backbone interact. energy: 1.546 local terms energy: -140.896787 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -47.106 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: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -521.598917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.598917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.281630 (E_RNA) where: Base-Base interactions energy: -376.993 where: short stacking energy: -146.799 Base-Backbone interact. energy: -0.587 local terms energy: -144.701189 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -504.858880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.858880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.089919 (E_RNA) where: Base-Base interactions energy: -361.988 where: short stacking energy: -132.985 Base-Backbone interact. energy: -0.001 local terms energy: -143.101557 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -509.812612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.812612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.219153 (E_RNA) where: Base-Base interactions energy: -359.051 where: short stacking energy: -136.868 Base-Backbone interact. energy: -0.021 local terms energy: -151.147213 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -43.989 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: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -495.378911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.378911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.155325 (E_RNA) where: Base-Base interactions energy: -352.193 where: short stacking energy: -139.839 Base-Backbone interact. energy: -0.102 local terms energy: -144.860440 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -489.086562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.086562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.278958 (E_RNA) where: Base-Base interactions energy: -346.797 where: short stacking energy: -133.573 Base-Backbone interact. energy: -0.002 local terms energy: -142.480214 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -47.482 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: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -558.059036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.059036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.440990 (E_RNA) where: Base-Base interactions energy: -398.044 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.002 local terms energy: -160.394350 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -45.966 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: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -548.309478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.309478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.501395 (E_RNA) where: Base-Base interactions energy: -384.811 where: short stacking energy: -146.514 Base-Backbone interact. energy: -0.431 local terms energy: -163.259479 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -538.787493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.787493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.375813 (E_RNA) where: Base-Base interactions energy: -378.775 where: short stacking energy: -152.078 Base-Backbone interact. energy: -0.011 local terms energy: -161.989023 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -536.536637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.536637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.566835 (E_RNA) where: Base-Base interactions energy: -387.966 where: short stacking energy: -154.859 Base-Backbone interact. energy: -0.001 local terms energy: -148.600095 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -536.441547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.441547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.624056 (E_RNA) where: Base-Base interactions energy: -373.464 where: short stacking energy: -136.550 Base-Backbone interact. energy: -0.001 local terms energy: -164.158853 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -517.715470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.715470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.828485 (E_RNA) where: Base-Base interactions energy: -384.758 where: short stacking energy: -149.834 Base-Backbone interact. energy: -0.008 local terms energy: -133.062038 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -45.998 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: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -500.052253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.052253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.478946 (E_RNA) where: Base-Base interactions energy: -366.761 where: short stacking energy: -148.204 Base-Backbone interact. energy: -0.627 local terms energy: -133.090840 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -44.937 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: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -505.864416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.864416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.574872 (E_RNA) where: Base-Base interactions energy: -365.183 where: short stacking energy: -147.735 Base-Backbone interact. energy: -0.165 local terms energy: -141.227091 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -491.253943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.253943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.802240 (E_RNA) where: Base-Base interactions energy: -356.652 where: short stacking energy: -131.840 Base-Backbone interact. energy: -0.003 local terms energy: -135.147292 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -460.601161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.601161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.922004 (E_RNA) where: Base-Base interactions energy: -339.760 where: short stacking energy: -125.780 Base-Backbone interact. energy: -0.012 local terms energy: -121.150217 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -40.604 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: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -564.733855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.733855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.801381 (E_RNA) where: Base-Base interactions energy: -396.814 where: short stacking energy: -156.214 Base-Backbone interact. energy: -0.002 local terms energy: -167.985337 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -50.309 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: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -548.152307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.152307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.569661 (E_RNA) where: Base-Base interactions energy: -389.907 where: short stacking energy: -152.476 Base-Backbone interact. energy: -0.414 local terms energy: -158.248054 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -538.334482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.334482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.541746 (E_RNA) where: Base-Base interactions energy: -383.892 where: short stacking energy: -151.566 Base-Backbone interact. energy: -0.051 local terms energy: -155.934712 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -535.761317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.761317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.823694 (E_RNA) where: Base-Base interactions energy: -384.588 where: short stacking energy: -152.900 Base-Backbone interact. energy: -0.007 local terms energy: -151.228458 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -522.187768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.187768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.338043 (E_RNA) where: Base-Base interactions energy: -383.553 where: short stacking energy: -147.200 Base-Backbone interact. energy: -0.003 local terms energy: -138.782123 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -520.480796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.480796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.890087 (E_RNA) where: Base-Base interactions energy: -379.957 where: short stacking energy: -149.741 Base-Backbone interact. energy: -0.004 local terms energy: -142.941530 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -509.680866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.680866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.057480 (E_RNA) where: Base-Base interactions energy: -368.985 where: short stacking energy: -144.526 Base-Backbone interact. energy: -0.236 local terms energy: -140.836849 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -43.744 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: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -509.131778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.131778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.841829 (E_RNA) where: Base-Base interactions energy: -355.571 where: short stacking energy: -135.078 Base-Backbone interact. energy: -0.096 local terms energy: -154.175199 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -493.802038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.802038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.962184 (E_RNA) where: Base-Base interactions energy: -368.170 where: short stacking energy: -147.885 Base-Backbone interact. energy: -0.590 local terms energy: -126.201743 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -471.986143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.986143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.900193 (E_RNA) where: Base-Base interactions energy: -343.389 where: short stacking energy: -123.738 Base-Backbone interact. energy: -0.698 local terms energy: -129.558318 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 0.914 (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: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -560.429236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.429236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.597585 (E_RNA) where: Base-Base interactions energy: -394.646 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.001 local terms energy: -165.950341 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -48.499 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: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -552.089047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.089047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.235983 (E_RNA) where: Base-Base interactions energy: -383.766 where: short stacking energy: -148.293 Base-Backbone interact. energy: -0.008 local terms energy: -168.462907 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -541.554174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.554174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.189296 (E_RNA) where: Base-Base interactions energy: -380.937 where: short stacking energy: -147.904 Base-Backbone interact. energy: -0.010 local terms energy: -162.389139 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -526.919343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.919343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.187190 (E_RNA) where: Base-Base interactions energy: -373.618 where: short stacking energy: -146.089 Base-Backbone interact. energy: -0.001 local terms energy: -153.568856 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -47.294 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: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -527.378451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.378451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.689320 (E_RNA) where: Base-Base interactions energy: -384.708 where: short stacking energy: -151.660 Base-Backbone interact. energy: -0.006 local terms energy: -142.974505 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -50.272 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: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -515.758644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.758644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.529953 (E_RNA) where: Base-Base interactions energy: -380.484 where: short stacking energy: -151.548 Base-Backbone interact. energy: -0.038 local terms energy: -136.952610 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -502.403955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.403955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.955701 (E_RNA) where: Base-Base interactions energy: -359.363 where: short stacking energy: -132.289 Base-Backbone interact. energy: -0.049 local terms energy: -143.544208 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -514.177252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.177252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.499282 (E_RNA) where: Base-Base interactions energy: -360.667 where: short stacking energy: -135.716 Base-Backbone interact. energy: 0.532 local terms energy: -154.364228 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -46.087 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: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -481.266898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.266898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.686163 (E_RNA) where: Base-Base interactions energy: -350.740 where: short stacking energy: -131.656 Base-Backbone interact. energy: -0.323 local terms energy: -130.622703 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -39.736 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: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -487.185962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.185962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.678235 (E_RNA) where: Base-Base interactions energy: -355.283 where: short stacking energy: -137.340 Base-Backbone interact. energy: -0.003 local terms energy: -132.392895 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -45.783 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: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -560.608348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.608348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.925101 (E_RNA) where: Base-Base interactions energy: -402.833 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.000 local terms energy: -158.792274 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -549.385319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.385319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.541707 (E_RNA) where: Base-Base interactions energy: -383.047 where: short stacking energy: -153.381 Base-Backbone interact. energy: -0.003 local terms energy: -167.250948 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -536.245958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.245958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.530607 (E_RNA) where: Base-Base interactions energy: -387.078 where: short stacking energy: -159.815 Base-Backbone interact. energy: -0.122 local terms energy: -149.330605 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -50.283 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: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -537.398782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.398782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.709918 (E_RNA) where: Base-Base interactions energy: -384.538 where: short stacking energy: -152.034 Base-Backbone interact. energy: -0.183 local terms energy: -152.989110 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -524.659221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.659221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.049909 (E_RNA) where: Base-Base interactions energy: -368.693 where: short stacking energy: -145.827 Base-Backbone interact. energy: -0.048 local terms energy: -156.309510 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -520.064651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.064651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.545464 (E_RNA) where: Base-Base interactions energy: -374.331 where: short stacking energy: -151.010 Base-Backbone interact. energy: -0.019 local terms energy: -146.195906 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -47.976 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: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -496.289097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.289097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.891339 (E_RNA) where: Base-Base interactions energy: -359.697 where: short stacking energy: -137.489 Base-Backbone interact. energy: -0.002 local terms energy: -137.192940 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -46.083 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: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -500.806930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.806930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.164305 (E_RNA) where: Base-Base interactions energy: -360.793 where: short stacking energy: -129.786 Base-Backbone interact. energy: -0.003 local terms energy: -140.368111 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -43.542 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: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -491.357519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.357519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.897309 (E_RNA) where: Base-Base interactions energy: -346.624 where: short stacking energy: -134.246 Base-Backbone interact. energy: -0.123 local terms energy: -145.531338 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -488.132975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.132975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.372119 (E_RNA) where: Base-Base interactions energy: -349.065 where: short stacking energy: -133.301 Base-Backbone interact. energy: -0.031 local terms energy: -139.501617 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -556.343261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.343261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.794800 (E_RNA) where: Base-Base interactions energy: -395.801 where: short stacking energy: -157.048 Base-Backbone interact. energy: -0.043 local terms energy: -160.950461 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -46.379 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: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -553.743574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.743574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.429964 (E_RNA) where: Base-Base interactions energy: -389.202 where: short stacking energy: -158.510 Base-Backbone interact. energy: -0.080 local terms energy: -165.199866 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -545.195191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.195191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.487258 (E_RNA) where: Base-Base interactions energy: -382.526 where: short stacking energy: -151.768 Base-Backbone interact. energy: -0.084 local terms energy: -162.877251 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -531.602439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.602439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.975295 (E_RNA) where: Base-Base interactions energy: -372.165 where: short stacking energy: -147.057 Base-Backbone interact. energy: -0.331 local terms energy: -159.479671 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -528.894665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.894665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.322355 (E_RNA) where: Base-Base interactions energy: -382.056 where: short stacking energy: -152.292 Base-Backbone interact. energy: -0.001 local terms energy: -147.265799 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -509.762508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.762508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.047603 (E_RNA) where: Base-Base interactions energy: -365.151 where: short stacking energy: -137.131 Base-Backbone interact. energy: 0.420 local terms energy: -145.317541 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -47.041 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: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -519.648451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.648451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.361179 (E_RNA) where: Base-Base interactions energy: -369.887 where: short stacking energy: -140.023 Base-Backbone interact. energy: -0.081 local terms energy: -150.393302 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -505.940247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.940247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.443941 (E_RNA) where: Base-Base interactions energy: -361.646 where: short stacking energy: -144.830 Base-Backbone interact. energy: -0.083 local terms energy: -144.714527 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -516.348721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.348721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.120909 (E_RNA) where: Base-Base interactions energy: -372.493 where: short stacking energy: -143.073 Base-Backbone interact. energy: -0.315 local terms energy: -144.313131 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -45.242 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: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -492.614388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.614388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.989078 (E_RNA) where: Base-Base interactions energy: -359.951 where: short stacking energy: -133.977 Base-Backbone interact. energy: -0.006 local terms energy: -133.032410 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -45.366 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: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -543.885759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.885759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.297032 (E_RNA) where: Base-Base interactions energy: -384.029 where: short stacking energy: -151.337 Base-Backbone interact. energy: -0.122 local terms energy: -160.146216 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -46.219 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: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -553.135019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.135019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.627281 (E_RNA) where: Base-Base interactions energy: -392.557 where: short stacking energy: -157.723 Base-Backbone interact. energy: -0.035 local terms energy: -161.035164 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -547.847344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.847344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.056537 (E_RNA) where: Base-Base interactions energy: -397.019 where: short stacking energy: -162.430 Base-Backbone interact. energy: 0.049 local terms energy: -151.292787 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -532.611568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.611568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.296415 (E_RNA) where: Base-Base interactions energy: -374.560 where: short stacking energy: -147.854 Base-Backbone interact. energy: -0.049 local terms energy: -158.687272 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -49.842 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: 303 Temperature: 1.100000 Total energy: -527.242770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.242770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.374208 (E_RNA) where: Base-Base interactions energy: -371.031 where: short stacking energy: -143.585 Base-Backbone interact. energy: -0.213 local terms energy: -156.130654 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -47.143 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: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -521.707194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.707194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.873295 (E_RNA) where: Base-Base interactions energy: -376.546 where: short stacking energy: -141.088 Base-Backbone interact. energy: -0.003 local terms energy: -145.324388 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -500.212021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.212021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.160646 (E_RNA) where: Base-Base interactions energy: -365.354 where: short stacking energy: -140.671 Base-Backbone interact. energy: -0.312 local terms energy: -135.494685 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -513.645201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.645201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.294624 (E_RNA) where: Base-Base interactions energy: -373.031 where: short stacking energy: -144.294 Base-Backbone interact. energy: -0.290 local terms energy: -140.974077 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -504.141245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.141245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.471264 (E_RNA) where: Base-Base interactions energy: -357.954 where: short stacking energy: -135.573 Base-Backbone interact. energy: -0.010 local terms energy: -146.507464 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -49.749 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: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -488.326853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.326853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.475384 (E_RNA) where: Base-Base interactions energy: -345.907 where: short stacking energy: -134.298 Base-Backbone interact. energy: -0.015 local terms energy: -143.552889 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -557.721567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.721567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.126438 (E_RNA) where: Base-Base interactions energy: -393.639 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.142 local terms energy: -164.344646 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -543.176553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.176553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.241979 (E_RNA) where: Base-Base interactions energy: -390.788 where: short stacking energy: -154.718 Base-Backbone interact. energy: -0.000 local terms energy: -152.453725 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -44.858 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: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -546.965709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.965709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.038785 (E_RNA) where: Base-Base interactions energy: -392.719 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.000 local terms energy: -154.319368 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -47.380 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: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -537.917221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.917221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.294478 (E_RNA) where: Base-Base interactions energy: -390.050 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.003 local terms energy: -148.241059 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -49.220 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: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -532.979580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.979580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.445520 (E_RNA) where: Base-Base interactions energy: -384.388 where: short stacking energy: -158.393 Base-Backbone interact. energy: -0.001 local terms energy: -149.056795 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -523.248134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.248134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.566439 (E_RNA) where: Base-Base interactions energy: -378.151 where: short stacking energy: -152.619 Base-Backbone interact. energy: -0.004 local terms energy: -145.411407 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -47.073 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: 304 Temperature: 1.200000 Total energy: -518.390626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.390626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.180318 (E_RNA) where: Base-Base interactions energy: -365.128 where: short stacking energy: -143.370 Base-Backbone interact. energy: -0.230 local terms energy: -153.822703 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -510.218197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.218197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.872998 (E_RNA) where: Base-Base interactions energy: -373.714 where: short stacking energy: -144.231 Base-Backbone interact. energy: -0.306 local terms energy: -139.059544 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -484.236098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.236098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.705662 (E_RNA) where: Base-Base interactions energy: -341.384 where: short stacking energy: -130.609 Base-Backbone interact. energy: -0.243 local terms energy: -143.078161 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -45.488 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: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -479.733782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.733782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.117438 (E_RNA) where: Base-Base interactions energy: -353.638 where: short stacking energy: -137.571 Base-Backbone interact. energy: -0.024 local terms energy: -126.455480 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -41.968 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: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -556.735517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.735517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.058615 (E_RNA) where: Base-Base interactions energy: -390.439 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.005 local terms energy: -166.614484 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -50.279 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: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -547.883508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.883508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.073052 (E_RNA) where: Base-Base interactions energy: -385.683 where: short stacking energy: -148.458 Base-Backbone interact. energy: -0.106 local terms energy: -162.406146 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.190 (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: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -547.824280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.824280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.137199 (E_RNA) where: Base-Base interactions energy: -384.333 where: short stacking energy: -149.082 Base-Backbone interact. energy: -0.002 local terms energy: -163.801545 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -48.404 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: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -538.982818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.982818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.070279 (E_RNA) where: Base-Base interactions energy: -393.121 where: short stacking energy: -154.399 Base-Backbone interact. energy: -0.004 local terms energy: -145.945710 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -45.902 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: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -515.767172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.767172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.988401 (E_RNA) where: Base-Base interactions energy: -381.246 where: short stacking energy: -150.122 Base-Backbone interact. energy: -0.001 local terms energy: -134.749524 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -518.893740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.893740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.461896 (E_RNA) where: Base-Base interactions energy: -372.047 where: short stacking energy: -148.944 Base-Backbone interact. energy: -0.004 local terms energy: -147.493888 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -524.352118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.352118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.814199 (E_RNA) where: Base-Base interactions energy: -374.957 where: short stacking energy: -149.440 Base-Backbone interact. energy: -0.006 local terms energy: -149.851713 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -487.287178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.287178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.649398 (E_RNA) where: Base-Base interactions energy: -344.090 where: short stacking energy: -131.521 Base-Backbone interact. energy: -0.006 local terms energy: -145.622749 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -495.572228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.572228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.618698 (E_RNA) where: Base-Base interactions energy: -365.210 where: short stacking energy: -140.267 Base-Backbone interact. energy: -0.010 local terms energy: -132.090375 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -489.006821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.006821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.584905 (E_RNA) where: Base-Base interactions energy: -358.865 where: short stacking energy: -136.299 Base-Backbone interact. energy: -0.017 local terms energy: -131.784296 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -558.392959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.392959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.492409 (E_RNA) where: Base-Base interactions energy: -393.931 where: short stacking energy: -158.369 Base-Backbone interact. energy: -0.002 local terms energy: -164.559286 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -50.468 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: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -546.774672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.774672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.786785 (E_RNA) where: Base-Base interactions energy: -378.775 where: short stacking energy: -150.416 Base-Backbone interact. energy: -0.007 local terms energy: -168.004162 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -552.455387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.455387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.991491 (E_RNA) where: Base-Base interactions energy: -385.136 where: short stacking energy: -154.468 Base-Backbone interact. energy: -0.123 local terms energy: -167.732849 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -546.661458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.661458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.858011 (E_RNA) where: Base-Base interactions energy: -391.278 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.043 local terms energy: -155.622599 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.197 (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: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -543.162073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.162073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.357909 (E_RNA) where: Base-Base interactions energy: -384.847 where: short stacking energy: -151.631 Base-Backbone interact. energy: -0.209 local terms energy: -158.302014 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -511.760745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.760745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.820359 (E_RNA) where: Base-Base interactions energy: -367.645 where: short stacking energy: -149.870 Base-Backbone interact. energy: -0.003 local terms energy: -145.172273 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -43.912 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: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -499.841257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.841257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.426237 (E_RNA) where: Base-Base interactions energy: -363.351 where: short stacking energy: -139.096 Base-Backbone interact. energy: -0.026 local terms energy: -138.281102 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -510.602921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.602921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.494738 (E_RNA) where: Base-Base interactions energy: -364.425 where: short stacking energy: -144.047 Base-Backbone interact. energy: -0.001 local terms energy: -147.068694 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -496.176204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.176204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.602584 (E_RNA) where: Base-Base interactions energy: -370.504 where: short stacking energy: -143.667 Base-Backbone interact. energy: -0.014 local terms energy: -126.084430 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -496.976897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.976897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.203924 (E_RNA) where: Base-Base interactions energy: -362.555 where: short stacking energy: -136.288 Base-Backbone interact. energy: -0.001 local terms energy: -135.218673 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -564.041011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.041011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.149496 (E_RNA) where: Base-Base interactions energy: -397.687 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.258 local terms energy: -166.204700 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -551.990019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.990019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.248884 (E_RNA) where: Base-Base interactions energy: -391.353 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.291 local terms energy: -160.604824 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -50.182 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: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -540.128355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.128355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.680867 (E_RNA) where: Base-Base interactions energy: -385.590 where: short stacking energy: -154.585 Base-Backbone interact. energy: -0.322 local terms energy: -154.769409 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -52.415 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: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -536.031975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.031975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.458803 (E_RNA) where: Base-Base interactions energy: -383.224 where: short stacking energy: -151.299 Base-Backbone interact. energy: -0.001 local terms energy: -155.413860 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.181 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -530.938036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.938036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.160451 (E_RNA) where: Base-Base interactions energy: -375.276 where: short stacking energy: -145.090 Base-Backbone interact. energy: -0.010 local terms energy: -155.873596 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -509.244070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.244070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.294436 (E_RNA) where: Base-Base interactions energy: -364.748 where: short stacking energy: -135.813 Base-Backbone interact. energy: -0.862 local terms energy: -143.684241 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -43.429 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: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -516.117292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.117292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.188767 (E_RNA) where: Base-Base interactions energy: -373.609 where: short stacking energy: -145.640 Base-Backbone interact. energy: -0.001 local terms energy: -143.579456 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -509.285133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.285133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.781179 (E_RNA) where: Base-Base interactions energy: -368.504 where: short stacking energy: -142.896 Base-Backbone interact. energy: -0.100 local terms energy: -141.176534 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -487.854144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.854144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.088662 (E_RNA) where: Base-Base interactions energy: -354.652 where: short stacking energy: -139.663 Base-Backbone interact. energy: -0.165 local terms energy: -135.791650 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -502.898107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.898107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.785848 (E_RNA) where: Base-Base interactions energy: -360.443 where: short stacking energy: -146.193 Base-Backbone interact. energy: -0.004 local terms energy: -143.724384 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -560.792348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.792348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.983136 (E_RNA) where: Base-Base interactions energy: -397.132 where: short stacking energy: -155.359 Base-Backbone interact. energy: -0.004 local terms energy: -163.847307 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -49.222 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: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -550.410615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.410615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.814682 (E_RNA) where: Base-Base interactions energy: -391.781 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.003 local terms energy: -159.030854 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -46.840 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: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -545.230178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.230178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.426952 (E_RNA) where: Base-Base interactions energy: -386.688 where: short stacking energy: -158.484 Base-Backbone interact. energy: -0.017 local terms energy: -158.721805 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -49.388 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: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -538.889702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.889702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.907857 (E_RNA) where: Base-Base interactions energy: -379.768 where: short stacking energy: -151.719 Base-Backbone interact. energy: -0.240 local terms energy: -158.899596 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -49.122 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: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -534.518436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.518436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.753048 (E_RNA) where: Base-Base interactions energy: -385.046 where: short stacking energy: -152.130 Base-Backbone interact. energy: -0.032 local terms energy: -149.674866 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -44.186 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: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -522.263141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.263141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.469808 (E_RNA) where: Base-Base interactions energy: -383.974 where: short stacking energy: -149.851 Base-Backbone interact. energy: -0.005 local terms energy: -138.491008 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -518.679552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.679552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.946158 (E_RNA) where: Base-Base interactions energy: -377.377 where: short stacking energy: -141.630 Base-Backbone interact. energy: -0.129 local terms energy: -141.440359 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -48.649 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: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -506.508658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.508658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.653143 (E_RNA) where: Base-Base interactions energy: -362.548 where: short stacking energy: -139.327 Base-Backbone interact. energy: -0.034 local terms energy: -144.071403 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -513.044585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.044585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.543661 (E_RNA) where: Base-Base interactions energy: -362.721 where: short stacking energy: -146.977 Base-Backbone interact. energy: -0.013 local terms energy: -150.809773 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -47.919 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: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -484.409090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.409090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.874529 (E_RNA) where: Base-Base interactions energy: -349.384 where: short stacking energy: -137.666 Base-Backbone interact. energy: -0.084 local terms energy: -135.407289 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -46.707 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: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -557.759030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.759030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.780407 (E_RNA) where: Base-Base interactions energy: -386.801 where: short stacking energy: -150.607 Base-Backbone interact. energy: -0.162 local terms energy: -170.817526 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -552.295256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.295256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.446452 (E_RNA) where: Base-Base interactions energy: -393.841 where: short stacking energy: -157.975 Base-Backbone interact. energy: -0.001 local terms energy: -158.604864 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -544.675746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.675746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.890790 (E_RNA) where: Base-Base interactions energy: -391.908 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.001 local terms energy: -152.981828 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -48.459 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: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -540.068391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.068391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.672400 (E_RNA) where: Base-Base interactions energy: -384.295 where: short stacking energy: -151.005 Base-Backbone interact. energy: -0.304 local terms energy: -156.073443 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -46.899 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: 309 Temperature: 1.100000 Total energy: -529.035918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.035918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.225206 (E_RNA) where: Base-Base interactions energy: -382.517 where: short stacking energy: -149.360 Base-Backbone interact. energy: -0.001 local terms energy: -146.706759 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -516.150397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.150397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.363776 (E_RNA) where: Base-Base interactions energy: -370.482 where: short stacking energy: -141.143 Base-Backbone interact. energy: -0.117 local terms energy: -145.765399 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -507.870970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.870970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.394720 (E_RNA) where: Base-Base interactions energy: -355.380 where: short stacking energy: -134.148 Base-Backbone interact. energy: 0.620 local terms energy: -153.634262 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -46.315 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: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -497.870001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.870001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.599013 (E_RNA) where: Base-Base interactions energy: -362.322 where: short stacking energy: -138.086 Base-Backbone interact. energy: -0.052 local terms energy: -136.864795 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -503.644769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.644769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.778885 (E_RNA) where: Base-Base interactions energy: -364.345 where: short stacking energy: -143.666 Base-Backbone interact. energy: -0.308 local terms energy: -139.125591 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -48.010 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: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -483.809290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.809290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.482667 (E_RNA) where: Base-Base interactions energy: -356.521 where: short stacking energy: -130.884 Base-Backbone interact. energy: -0.066 local terms energy: -127.895743 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -46.154 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: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -556.871203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.871203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.133737 (E_RNA) where: Base-Base interactions energy: -399.393 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.185 local terms energy: -157.555434 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -550.659759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.659759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.429180 (E_RNA) where: Base-Base interactions energy: -388.430 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.296 local terms energy: -162.703132 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -51.184 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: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -543.905679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.905679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.049384 (E_RNA) where: Base-Base interactions energy: -388.238 where: short stacking energy: -156.284 Base-Backbone interact. energy: -0.122 local terms energy: -155.689326 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -532.719986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.719986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.994946 (E_RNA) where: Base-Base interactions energy: -388.878 where: short stacking energy: -151.235 Base-Backbone interact. energy: -0.010 local terms energy: -144.106322 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -528.088909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.088909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.271032 (E_RNA) where: Base-Base interactions energy: -373.885 where: short stacking energy: -140.801 Base-Backbone interact. energy: -0.004 local terms energy: -154.382360 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -47.875 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: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -520.215131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.215131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.758014 (E_RNA) where: Base-Base interactions energy: -371.662 where: short stacking energy: -142.825 Base-Backbone interact. energy: -0.004 local terms energy: -149.092295 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -508.411641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.411641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.577151 (E_RNA) where: Base-Base interactions energy: -375.571 where: short stacking energy: -145.436 Base-Backbone interact. energy: -0.001 local terms energy: -134.307066 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -44.105 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -509.653987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.653987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.233274 (E_RNA) where: Base-Base interactions energy: -361.299 where: short stacking energy: -139.491 Base-Backbone interact. energy: -0.021 local terms energy: -148.912596 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -47.325 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: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -498.876051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.876051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.396350 (E_RNA) where: Base-Base interactions energy: -362.035 where: short stacking energy: -138.765 Base-Backbone interact. energy: -0.187 local terms energy: -137.174385 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -46.134 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: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -482.862168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.862168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.013054 (E_RNA) where: Base-Base interactions energy: -342.679 where: short stacking energy: -127.920 Base-Backbone interact. energy: -0.372 local terms energy: -140.961702 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -560.973611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.973611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.126287 (E_RNA) where: Base-Base interactions energy: -400.785 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.001 local terms energy: -160.340715 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -46.668 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: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -554.254594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.254594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.438150 (E_RNA) where: Base-Base interactions energy: -390.151 where: short stacking energy: -156.202 Base-Backbone interact. energy: -0.006 local terms energy: -164.281708 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -545.546397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.546397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.189350 (E_RNA) where: Base-Base interactions energy: -391.046 where: short stacking energy: -157.367 Base-Backbone interact. energy: 0.526 local terms energy: -155.669685 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -530.697684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.697684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.729946 (E_RNA) where: Base-Base interactions energy: -385.873 where: short stacking energy: -153.183 Base-Backbone interact. energy: -0.025 local terms energy: -144.831721 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -528.704296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.704296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.011032 (E_RNA) where: Base-Base interactions energy: -383.464 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.065 local terms energy: -146.258946 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -523.686953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.686953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.712754 (E_RNA) where: Base-Base interactions energy: -369.318 where: short stacking energy: -143.200 Base-Backbone interact. energy: -0.090 local terms energy: -155.820067 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -500.976453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.976453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.340080 (E_RNA) where: Base-Base interactions energy: -360.760 where: short stacking energy: -141.418 Base-Backbone interact. energy: -0.025 local terms energy: -141.957357 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -501.111628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.111628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.489396 (E_RNA) where: Base-Base interactions energy: -364.082 where: short stacking energy: -139.501 Base-Backbone interact. energy: -0.005 local terms energy: -137.401962 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -45.782 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: 311 Temperature: 1.300000 Total energy: -481.766206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.766206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.314391 (E_RNA) where: Base-Base interactions energy: -345.886 where: short stacking energy: -130.557 Base-Backbone interact. energy: 0.092 local terms energy: -136.520188 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -483.009773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.009773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.365055 (E_RNA) where: Base-Base interactions energy: -349.565 where: short stacking energy: -136.902 Base-Backbone interact. energy: 0.515 local terms energy: -134.315273 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -41.115 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: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -556.154484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.154484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.261582 (E_RNA) where: Base-Base interactions energy: -387.936 where: short stacking energy: -149.618 Base-Backbone interact. energy: -0.001 local terms energy: -168.324893 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -48.280 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: 312 Temperature: 0.950000 Total energy: -552.216510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.216510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.351008 (E_RNA) where: Base-Base interactions energy: -398.773 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.001 local terms energy: -153.576910 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -547.084447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.084447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.138581 (E_RNA) where: Base-Base interactions energy: -384.899 where: short stacking energy: -151.162 Base-Backbone interact. energy: -0.002 local terms energy: -162.237685 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -47.712 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: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -533.835770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.835770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.935620 (E_RNA) where: Base-Base interactions energy: -379.231 where: short stacking energy: -151.842 Base-Backbone interact. energy: -0.023 local terms energy: -154.680947 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -526.205485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.205485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.147014 (E_RNA) where: Base-Base interactions energy: -374.513 where: short stacking energy: -147.157 Base-Backbone interact. energy: -0.003 local terms energy: -152.631013 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -526.580866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.580866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.895731 (E_RNA) where: Base-Base interactions energy: -381.477 where: short stacking energy: -148.763 Base-Backbone interact. energy: -0.285 local terms energy: -145.133892 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -49.610 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: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -522.531772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.531772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.889338 (E_RNA) where: Base-Base interactions energy: -375.278 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.031 local terms energy: -147.580085 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -502.681954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.681954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.915118 (E_RNA) where: Base-Base interactions energy: -360.728 where: short stacking energy: -140.708 Base-Backbone interact. energy: -0.006 local terms energy: -142.180530 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -499.348957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.348957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.536709 (E_RNA) where: Base-Base interactions energy: -358.362 where: short stacking energy: -134.507 Base-Backbone interact. energy: -0.007 local terms energy: -141.893466 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -480.520561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.520561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.013921 (E_RNA) where: Base-Base interactions energy: -348.035 where: short stacking energy: -127.474 Base-Backbone interact. energy: -0.249 local terms energy: -132.729510 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -43.228 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: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -564.674057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.674057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.766151 (E_RNA) where: Base-Base interactions energy: -405.126 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.001 local terms energy: -159.639071 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -50.468 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: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -550.704711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.704711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.763359 (E_RNA) where: Base-Base interactions energy: -390.754 where: short stacking energy: -155.950 Base-Backbone interact. energy: -0.001 local terms energy: -160.008515 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -49.405 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: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -555.728702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.728702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.779109 (E_RNA) where: Base-Base interactions energy: -393.594 where: short stacking energy: -157.003 Base-Backbone interact. energy: -0.042 local terms energy: -162.142509 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -535.571001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.571001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.619071 (E_RNA) where: Base-Base interactions energy: -382.345 where: short stacking energy: -149.102 Base-Backbone interact. energy: -0.115 local terms energy: -153.159311 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -50.385 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: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -527.065208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.065208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.192596 (E_RNA) where: Base-Base interactions energy: -377.579 where: short stacking energy: -150.720 Base-Backbone interact. energy: -0.000 local terms energy: -149.612899 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -46.631 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: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -517.137664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.137664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.023456 (E_RNA) where: Base-Base interactions energy: -372.518 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.027 local terms energy: -145.477854 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -522.626141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.626141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.902738 (E_RNA) where: Base-Base interactions energy: -374.501 where: short stacking energy: -146.709 Base-Backbone interact. energy: -0.003 local terms energy: -148.399255 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -46.236 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: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -516.692357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.692357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.339330 (E_RNA) where: Base-Base interactions energy: -377.823 where: short stacking energy: -155.035 Base-Backbone interact. energy: -0.019 local terms energy: -139.497293 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -488.267420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.267420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.197844 (E_RNA) where: Base-Base interactions energy: -350.796 where: short stacking energy: -136.527 Base-Backbone interact. energy: 2.741 local terms energy: -141.142390 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -44.676 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: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -476.518013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.518013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.946032 (E_RNA) where: Base-Base interactions energy: -366.816 where: short stacking energy: -132.154 Base-Backbone interact. energy: -0.045 local terms energy: -110.521665 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -8.723 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -559.536835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.536835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.761383 (E_RNA) where: Base-Base interactions energy: -396.273 where: short stacking energy: -157.602 Base-Backbone interact. energy: -0.008 local terms energy: -163.480272 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -48.419 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: 314 Temperature: 0.950000 Total energy: -558.038689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.038689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.504952 (E_RNA) where: Base-Base interactions energy: -398.107 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.779 local terms energy: -159.618803 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -544.392357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.392357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.572816 (E_RNA) where: Base-Base interactions energy: -382.993 where: short stacking energy: -147.874 Base-Backbone interact. energy: -0.000 local terms energy: -161.579610 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -537.979781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.979781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.175817 (E_RNA) where: Base-Base interactions energy: -384.413 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.004 local terms energy: -153.758427 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -45.738 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: 314 Temperature: 1.100000 Total energy: -535.254896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.254896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.492033 (E_RNA) where: Base-Base interactions energy: -383.642 where: short stacking energy: -150.300 Base-Backbone interact. energy: -0.014 local terms energy: -151.836805 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -48.055 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: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -545.158301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.158301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.205507 (E_RNA) where: Base-Base interactions energy: -386.422 where: short stacking energy: -151.220 Base-Backbone interact. energy: -0.089 local terms energy: -158.886048 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -511.935073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.935073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.323571 (E_RNA) where: Base-Base interactions energy: -365.513 where: short stacking energy: -143.593 Base-Backbone interact. energy: -0.002 local terms energy: -146.809229 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -47.084 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: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -514.026592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.026592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.334297 (E_RNA) where: Base-Base interactions energy: -364.793 where: short stacking energy: -135.809 Base-Backbone interact. energy: -0.032 local terms energy: -149.798747 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -472.382086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.382086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.928472 (E_RNA) where: Base-Base interactions energy: -352.225 where: short stacking energy: -134.781 Base-Backbone interact. energy: -0.026 local terms energy: -120.844404 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -477.211760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.211760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.148006 (E_RNA) where: Base-Base interactions energy: -342.721 where: short stacking energy: -135.868 Base-Backbone interact. energy: -0.136 local terms energy: -135.291538 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -552.732355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.732355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.016490 (E_RNA) where: Base-Base interactions energy: -395.075 where: short stacking energy: -158.855 Base-Backbone interact. energy: -0.008 local terms energy: -157.934382 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -555.982245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.982245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.076862 (E_RNA) where: Base-Base interactions energy: -395.116 where: short stacking energy: -154.068 Base-Backbone interact. energy: -0.003 local terms energy: -160.980366 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -543.295531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.295531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.861226 (E_RNA) where: Base-Base interactions energy: -382.644 where: short stacking energy: -150.240 Base-Backbone interact. energy: -0.014 local terms energy: -161.203165 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -49.751 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: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -534.121101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.121101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.454538 (E_RNA) where: Base-Base interactions energy: -378.040 where: short stacking energy: -146.605 Base-Backbone interact. energy: -0.219 local terms energy: -156.196046 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -524.448322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.448322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.507176 (E_RNA) where: Base-Base interactions energy: -382.227 where: short stacking energy: -151.908 Base-Backbone interact. energy: -0.224 local terms energy: -142.055817 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -525.715004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.715004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.921372 (E_RNA) where: Base-Base interactions energy: -372.707 where: short stacking energy: -145.984 Base-Backbone interact. energy: -0.124 local terms energy: -153.090802 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -48.637 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: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -506.668081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.668081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.462315 (E_RNA) where: Base-Base interactions energy: -359.780 where: short stacking energy: -136.958 Base-Backbone interact. energy: -1.272 local terms energy: -146.410453 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -44.797 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: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -506.069486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.069486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.562357 (E_RNA) where: Base-Base interactions energy: -367.220 where: short stacking energy: -139.854 Base-Backbone interact. energy: -0.028 local terms energy: -139.327649 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.493 (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: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -492.360305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.360305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.566450 (E_RNA) where: Base-Base interactions energy: -352.163 where: short stacking energy: -133.279 Base-Backbone interact. energy: -0.039 local terms energy: -140.363757 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -43.458 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: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -483.253809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.253809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.673202 (E_RNA) where: Base-Base interactions energy: -350.630 where: short stacking energy: -133.642 Base-Backbone interact. energy: -0.137 local terms energy: -134.168378 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -565.493900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.493900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.633483 (E_RNA) where: Base-Base interactions energy: -403.244 where: short stacking energy: -163.391 Base-Backbone interact. energy: -0.002 local terms energy: -162.511219 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -555.192708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.192708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.323096 (E_RNA) where: Base-Base interactions energy: -388.757 where: short stacking energy: -153.992 Base-Backbone interact. energy: -0.414 local terms energy: -166.812870 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -548.450825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.450825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.531219 (E_RNA) where: Base-Base interactions energy: -391.527 where: short stacking energy: -157.931 Base-Backbone interact. energy: -0.119 local terms energy: -156.884894 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -48.021 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: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -544.237134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.237134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.752300 (E_RNA) where: Base-Base interactions energy: -386.377 where: short stacking energy: -151.596 Base-Backbone interact. energy: -0.001 local terms energy: -158.374627 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -535.528460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.528460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.729441 (E_RNA) where: Base-Base interactions energy: -381.856 where: short stacking energy: -149.990 Base-Backbone interact. energy: -0.001 local terms energy: -153.872948 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -516.167332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.167332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.917621 (E_RNA) where: Base-Base interactions energy: -369.905 where: short stacking energy: -145.335 Base-Backbone interact. energy: -0.007 local terms energy: -147.004904 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -49.891 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: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -502.060509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.060509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.586702 (E_RNA) where: Base-Base interactions energy: -365.987 where: short stacking energy: -134.191 Base-Backbone interact. energy: 0.874 local terms energy: -137.727622 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -502.021816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.021816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.283072 (E_RNA) where: Base-Base interactions energy: -367.907 where: short stacking energy: -138.594 Base-Backbone interact. energy: -0.003 local terms energy: -135.117342 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -502.882532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.882532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.588377 (E_RNA) where: Base-Base interactions energy: -354.601 where: short stacking energy: -139.052 Base-Backbone interact. energy: -0.148 local terms energy: -148.839938 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -477.515858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.515858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.577596 (E_RNA) where: Base-Base interactions energy: -347.458 where: short stacking energy: -127.990 Base-Backbone interact. energy: -0.122 local terms energy: -130.997965 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -562.719751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.719751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.919296 (E_RNA) where: Base-Base interactions energy: -397.298 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.006 local terms energy: -166.192396 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -551.221538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.221538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.430788 (E_RNA) where: Base-Base interactions energy: -393.228 where: short stacking energy: -150.964 Base-Backbone interact. energy: -0.002 local terms energy: -158.200356 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -46.364 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: 317 Temperature: 1.000000 Total energy: -549.105394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.105394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.287179 (E_RNA) where: Base-Base interactions energy: -392.538 where: short stacking energy: -155.405 Base-Backbone interact. energy: -0.001 local terms energy: -156.896571 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -529.360299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.360299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.800691 (E_RNA) where: Base-Base interactions energy: -373.433 where: short stacking energy: -143.883 Base-Backbone interact. energy: -0.003 local terms energy: -156.558078 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -535.260765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.260765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.922966 (E_RNA) where: Base-Base interactions energy: -383.565 where: short stacking energy: -152.631 Base-Backbone interact. energy: -0.046 local terms energy: -152.556187 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -525.571116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.571116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.111018 (E_RNA) where: Base-Base interactions energy: -372.140 where: short stacking energy: -146.615 Base-Backbone interact. energy: -0.004 local terms energy: -153.966470 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -506.603686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.603686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.758355 (E_RNA) where: Base-Base interactions energy: -360.525 where: short stacking energy: -136.714 Base-Backbone interact. energy: -0.253 local terms energy: -145.979838 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -43.695 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: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -509.927122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.927122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.079342 (E_RNA) where: Base-Base interactions energy: -362.847 where: short stacking energy: -144.596 Base-Backbone interact. energy: -0.003 local terms energy: -147.742953 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -497.709351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.709351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.998075 (E_RNA) where: Base-Base interactions energy: -357.874 where: short stacking energy: -137.534 Base-Backbone interact. energy: -0.004 local terms energy: -140.120401 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -480.446474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.446474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.591830 (E_RNA) where: Base-Base interactions energy: -348.635 where: short stacking energy: -127.807 Base-Backbone interact. energy: 0.762 local terms energy: -133.718077 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -42.867 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: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -552.434742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.434742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.805064 (E_RNA) where: Base-Base interactions energy: -390.414 where: short stacking energy: -157.474 Base-Backbone interact. energy: -0.001 local terms energy: -162.389953 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -50.432 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: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -551.990071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.990071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.193459 (E_RNA) where: Base-Base interactions energy: -398.197 where: short stacking energy: -157.583 Base-Backbone interact. energy: -0.003 local terms energy: -157.239034 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.245 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -550.040457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.040457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.361228 (E_RNA) where: Base-Base interactions energy: -394.189 where: short stacking energy: -156.531 Base-Backbone interact. energy: -0.231 local terms energy: -156.420937 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -542.065738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.065738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.758407 (E_RNA) where: Base-Base interactions energy: -383.054 where: short stacking energy: -155.762 Base-Backbone interact. energy: -0.004 local terms energy: -159.877624 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -520.741326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.741326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.116110 (E_RNA) where: Base-Base interactions energy: -376.690 where: short stacking energy: -142.563 Base-Backbone interact. energy: -0.002 local terms energy: -144.423138 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -538.263388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.263388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.770184 (E_RNA) where: Base-Base interactions energy: -386.209 where: short stacking energy: -152.274 Base-Backbone interact. energy: -0.007 local terms energy: -152.807934 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -518.556882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.556882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.068518 (E_RNA) where: Base-Base interactions energy: -368.754 where: short stacking energy: -141.955 Base-Backbone interact. energy: -0.051 local terms energy: -151.226858 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -492.021930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.021930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.749581 (E_RNA) where: Base-Base interactions energy: -351.431 where: short stacking energy: -137.124 Base-Backbone interact. energy: -0.007 local terms energy: -141.311034 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -43.591 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: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -491.604759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.604759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.231529 (E_RNA) where: Base-Base interactions energy: -356.848 where: short stacking energy: -135.609 Base-Backbone interact. energy: -0.005 local terms energy: -135.378305 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -43.913 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: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -481.014196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.014196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.829407 (E_RNA) where: Base-Base interactions energy: -344.541 where: short stacking energy: -125.773 Base-Backbone interact. energy: -0.098 local terms energy: -137.467607 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -557.430620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.430620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.729564 (E_RNA) where: Base-Base interactions energy: -397.024 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.001 local terms energy: -160.703994 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -554.189480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.189480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.298364 (E_RNA) where: Base-Base interactions energy: -398.382 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.002 local terms energy: -155.965734 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -551.266049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.266049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.616352 (E_RNA) where: Base-Base interactions energy: -385.777 where: short stacking energy: -157.868 Base-Backbone interact. energy: -0.001 local terms energy: -168.314449 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.476 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -531.881804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.881804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.313043 (E_RNA) where: Base-Base interactions energy: -377.401 where: short stacking energy: -151.118 Base-Backbone interact. energy: -0.592 local terms energy: -156.179779 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -533.020406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.020406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.359821 (E_RNA) where: Base-Base interactions energy: -376.664 where: short stacking energy: -146.207 Base-Backbone interact. energy: -0.415 local terms energy: -156.280824 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -47.408 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: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -518.865614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.865614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.466513 (E_RNA) where: Base-Base interactions energy: -376.700 where: short stacking energy: -148.535 Base-Backbone interact. energy: -0.030 local terms energy: -143.143815 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -508.927657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.927657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.248631 (E_RNA) where: Base-Base interactions energy: -364.667 where: short stacking energy: -143.435 Base-Backbone interact. energy: -0.196 local terms energy: -144.385991 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -45.849 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: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -491.476918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.476918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.972808 (E_RNA) where: Base-Base interactions energy: -350.350 where: short stacking energy: -141.623 Base-Backbone interact. energy: -0.002 local terms energy: -141.620788 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -499.366472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.366472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.925870 (E_RNA) where: Base-Base interactions energy: -362.849 where: short stacking energy: -140.287 Base-Backbone interact. energy: -0.011 local terms energy: -137.066200 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -44.810 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: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -507.913859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.913859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.553869 (E_RNA) where: Base-Base interactions energy: -372.460 where: short stacking energy: -150.177 Base-Backbone interact. energy: -0.003 local terms energy: -136.091597 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -560.567554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.567554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.974307 (E_RNA) where: Base-Base interactions energy: -402.577 where: short stacking energy: -158.168 Base-Backbone interact. energy: -0.005 local terms energy: -158.392217 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -552.704848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.704848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.871348 (E_RNA) where: Base-Base interactions energy: -391.041 where: short stacking energy: -149.673 Base-Backbone interact. energy: -0.005 local terms energy: -161.920665 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.166 (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: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -543.440206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.440206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.929148 (E_RNA) where: Base-Base interactions energy: -384.954 where: short stacking energy: -153.238 Base-Backbone interact. energy: -0.043 local terms energy: -158.931496 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -51.547 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: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -531.590475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.590475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.695827 (E_RNA) where: Base-Base interactions energy: -383.061 where: short stacking energy: -150.672 Base-Backbone interact. energy: -0.006 local terms energy: -148.628294 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -47.938 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: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -530.837442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.837442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.495902 (E_RNA) where: Base-Base interactions energy: -384.754 where: short stacking energy: -156.835 Base-Backbone interact. energy: -0.001 local terms energy: -146.741331 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -47.342 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: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -515.382611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.382611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.936086 (E_RNA) where: Base-Base interactions energy: -363.380 where: short stacking energy: -137.895 Base-Backbone interact. energy: -0.267 local terms energy: -154.015834 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -517.591561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.591561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.755260 (E_RNA) where: Base-Base interactions energy: -374.858 where: short stacking energy: -144.069 Base-Backbone interact. energy: -0.280 local terms energy: -142.617455 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -42.419 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: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -505.559298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.559298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.952515 (E_RNA) where: Base-Base interactions energy: -364.935 where: short stacking energy: -137.844 Base-Backbone interact. energy: -0.003 local terms energy: -141.013664 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -488.782285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.782285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.338632 (E_RNA) where: Base-Base interactions energy: -341.854 where: short stacking energy: -129.977 Base-Backbone interact. energy: -0.087 local terms energy: -147.397256 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -485.152531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.152531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.376273 (E_RNA) where: Base-Base interactions energy: -356.723 where: short stacking energy: -135.312 Base-Backbone interact. energy: 1.284 local terms energy: -129.937420 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -557.964667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.964667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.203284 (E_RNA) where: Base-Base interactions energy: -399.053 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.083 local terms energy: -159.067162 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -50.315 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: -555.967193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.967193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.279327 (E_RNA) where: Base-Base interactions energy: -397.164 where: short stacking energy: -157.667 Base-Backbone interact. energy: -0.006 local terms energy: -159.109256 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -541.029333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.029333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.512701 (E_RNA) where: Base-Base interactions energy: -386.974 where: short stacking energy: -154.000 Base-Backbone interact. energy: -0.043 local terms energy: -154.495604 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -46.987 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: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -523.261035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.261035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.987966 (E_RNA) where: Base-Base interactions energy: -367.272 where: short stacking energy: -138.684 Base-Backbone interact. energy: -0.206 local terms energy: -156.510509 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -46.286 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: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -525.342709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.342709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.690189 (E_RNA) where: Base-Base interactions energy: -372.754 where: short stacking energy: -145.417 Base-Backbone interact. energy: -0.135 local terms energy: -152.800318 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -505.895694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.895694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.322023 (E_RNA) where: Base-Base interactions energy: -361.586 where: short stacking energy: -143.623 Base-Backbone interact. energy: -0.013 local terms energy: -148.266301 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.544 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -510.304181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.304181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.645521 (E_RNA) where: Base-Base interactions energy: -377.170 where: short stacking energy: -151.962 Base-Backbone interact. energy: -0.020 local terms energy: -133.455622 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -45.111 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: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -513.061671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.061671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.777090 (E_RNA) where: Base-Base interactions energy: -364.775 where: short stacking energy: -143.264 Base-Backbone interact. energy: 0.143 local terms energy: -149.145681 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -46.968 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: 321 Temperature: 1.300000 Total energy: -490.590297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.590297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.273257 (E_RNA) where: Base-Base interactions energy: -352.925 where: short stacking energy: -133.445 Base-Backbone interact. energy: -0.004 local terms energy: -138.344857 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -43.724 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: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -451.051990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.051990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.001015 (E_RNA) where: Base-Base interactions energy: -332.103 where: short stacking energy: -127.875 Base-Backbone interact. energy: 1.844 local terms energy: -121.741949 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -39.852 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: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -553.292136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.292136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.531324 (E_RNA) where: Base-Base interactions energy: -392.665 where: short stacking energy: -150.001 Base-Backbone interact. energy: -0.006 local terms energy: -161.975922 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -554.885345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.885345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.607867 (E_RNA) where: Base-Base interactions energy: -394.991 where: short stacking energy: -157.817 Base-Backbone interact. energy: -0.001 local terms energy: -160.616380 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -49.065 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: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -531.329880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.329880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.515233 (E_RNA) where: Base-Base interactions energy: -375.640 where: short stacking energy: -151.644 Base-Backbone interact. energy: -0.160 local terms energy: -155.721135 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -532.671193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.671193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.150939 (E_RNA) where: Base-Base interactions energy: -384.488 where: short stacking energy: -151.308 Base-Backbone interact. energy: -0.259 local terms energy: -148.468681 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -530.260889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.260889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.655138 (E_RNA) where: Base-Base interactions energy: -377.780 where: short stacking energy: -149.921 Base-Backbone interact. energy: -0.018 local terms energy: -152.857973 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -47.689 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: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -515.282077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.282077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.527700 (E_RNA) where: Base-Base interactions energy: -369.451 where: short stacking energy: -139.886 Base-Backbone interact. energy: -0.003 local terms energy: -146.073725 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -41.595 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: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -506.446434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.446434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.601665 (E_RNA) where: Base-Base interactions energy: -373.077 where: short stacking energy: -148.019 Base-Backbone interact. energy: -0.005 local terms energy: -134.519104 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -501.896608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.896608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.102888 (E_RNA) where: Base-Base interactions energy: -358.353 where: short stacking energy: -143.952 Base-Backbone interact. energy: -0.025 local terms energy: -143.724576 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -46.962 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: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -485.209598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.209598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.550716 (E_RNA) where: Base-Base interactions energy: -352.756 where: short stacking energy: -129.336 Base-Backbone interact. energy: -0.015 local terms energy: -132.778889 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -43.942 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: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -474.700063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.700063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.606278 (E_RNA) where: Base-Base interactions energy: -335.195 where: short stacking energy: -125.921 Base-Backbone interact. energy: -0.024 local terms energy: -140.387917 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -556.455238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.455238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.846141 (E_RNA) where: Base-Base interactions energy: -394.489 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.080 local terms energy: -162.277488 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -546.993077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.993077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.198769 (E_RNA) where: Base-Base interactions energy: -389.354 where: short stacking energy: -154.702 Base-Backbone interact. energy: -0.089 local terms energy: -157.755750 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -47.693 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: 323 Temperature: 1.000000 Total energy: -534.944250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.944250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.249481 (E_RNA) where: Base-Base interactions energy: -386.618 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.243 local terms energy: -148.388479 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -47.100 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: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -543.790548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.790548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.996525 (E_RNA) where: Base-Base interactions energy: -391.720 where: short stacking energy: -152.617 Base-Backbone interact. energy: -0.022 local terms energy: -152.253907 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -47.815 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: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -527.243974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.243974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.392956 (E_RNA) where: Base-Base interactions energy: -370.297 where: short stacking energy: -150.051 Base-Backbone interact. energy: -0.130 local terms energy: -156.966122 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -48.401 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: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -537.688287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.688287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.029808 (E_RNA) where: Base-Base interactions energy: -379.516 where: short stacking energy: -144.831 Base-Backbone interact. energy: -0.012 local terms energy: -159.141634 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -510.816672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.816672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.370819 (E_RNA) where: Base-Base interactions energy: -369.685 where: short stacking energy: -143.215 Base-Backbone interact. energy: -0.294 local terms energy: -141.391649 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -505.779039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.779039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.067171 (E_RNA) where: Base-Base interactions energy: -366.307 where: short stacking energy: -142.510 Base-Backbone interact. energy: -0.036 local terms energy: -139.723947 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -509.665452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.665452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.046023 (E_RNA) where: Base-Base interactions energy: -375.145 where: short stacking energy: -144.545 Base-Backbone interact. energy: -0.004 local terms energy: -134.897329 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -48.445 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: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -481.039079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.039079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.823077 (E_RNA) where: Base-Base interactions energy: -356.124 where: short stacking energy: -135.923 Base-Backbone interact. energy: 1.310 local terms energy: -127.009056 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -44.549 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: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -554.733757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.733757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.817596 (E_RNA) where: Base-Base interactions energy: -396.376 where: short stacking energy: -159.272 Base-Backbone interact. energy: -0.000 local terms energy: -158.441120 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -549.858095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.858095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.088776 (E_RNA) where: Base-Base interactions energy: -381.795 where: short stacking energy: -153.245 Base-Backbone interact. energy: -0.005 local terms energy: -168.288509 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -48.764 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: 324 Temperature: 1.000000 Total energy: -539.491636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.491636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.646221 (E_RNA) where: Base-Base interactions energy: -384.181 where: short stacking energy: -147.550 Base-Backbone interact. energy: -0.063 local terms energy: -155.402917 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -45.994 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: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -534.900605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.900605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.089156 (E_RNA) where: Base-Base interactions energy: -380.612 where: short stacking energy: -149.119 Base-Backbone interact. energy: -0.004 local terms energy: -154.473094 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -47.804 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: 324 Temperature: 1.100000 Total energy: -526.663111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.663111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.941008 (E_RNA) where: Base-Base interactions energy: -383.468 where: short stacking energy: -147.639 Base-Backbone interact. energy: -0.009 local terms energy: -143.464560 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -48.456 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: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -529.342985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.342985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.730492 (E_RNA) where: Base-Base interactions energy: -376.734 where: short stacking energy: -150.687 Base-Backbone interact. energy: -0.010 local terms energy: -153.262874 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -509.872167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.872167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.116880 (E_RNA) where: Base-Base interactions energy: -366.441 where: short stacking energy: -141.217 Base-Backbone interact. energy: -0.106 local terms energy: -144.139643 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -509.498754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.498754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.054748 (E_RNA) where: Base-Base interactions energy: -361.079 where: short stacking energy: -140.018 Base-Backbone interact. energy: -0.001 local terms energy: -149.215916 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -496.927755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.927755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.143412 (E_RNA) where: Base-Base interactions energy: -367.591 where: short stacking energy: -142.997 Base-Backbone interact. energy: -0.001 local terms energy: -129.551430 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -45.492 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: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -492.826789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.826789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.266504 (E_RNA) where: Base-Base interactions energy: -350.084 where: short stacking energy: -135.626 Base-Backbone interact. energy: -0.167 local terms energy: -143.341923 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -557.318145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.318145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.678127 (E_RNA) where: Base-Base interactions energy: -391.498 where: short stacking energy: -154.109 Base-Backbone interact. energy: -0.002 local terms energy: -166.178350 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -51.152 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: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -549.211202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.211202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.305192 (E_RNA) where: Base-Base interactions energy: -391.680 where: short stacking energy: -150.813 Base-Backbone interact. energy: -0.009 local terms energy: -157.615850 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -50.626 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: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -550.157396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.157396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.183866 (E_RNA) where: Base-Base interactions energy: -383.572 where: short stacking energy: -145.132 Base-Backbone interact. energy: -0.003 local terms energy: -167.608453 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -49.999 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: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -534.717579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.717579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.210930 (E_RNA) where: Base-Base interactions energy: -386.561 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.001 local terms energy: -148.648735 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -49.882 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: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -516.030907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.030907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.135645 (E_RNA) where: Base-Base interactions energy: -368.767 where: short stacking energy: -145.692 Base-Backbone interact. energy: 1.743 local terms energy: -149.110994 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -45.516 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: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -522.462148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.462148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.151697 (E_RNA) where: Base-Base interactions energy: -379.870 where: short stacking energy: -150.508 Base-Backbone interact. energy: -0.052 local terms energy: -143.229850 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -49.626 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: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -513.724709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.724709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.503151 (E_RNA) where: Base-Base interactions energy: -363.459 where: short stacking energy: -144.835 Base-Backbone interact. energy: -0.047 local terms energy: -151.844347 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -503.011191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.011191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.359822 (E_RNA) where: Base-Base interactions energy: -369.345 where: short stacking energy: -138.069 Base-Backbone interact. energy: -0.040 local terms energy: -133.974642 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -47.497 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: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -494.230513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.230513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.348880 (E_RNA) where: Base-Base interactions energy: -357.413 where: short stacking energy: -132.186 Base-Backbone interact. energy: -0.040 local terms energy: -137.260974 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -476.829406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.829406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.659375 (E_RNA) where: Base-Base interactions energy: -345.665 where: short stacking energy: -135.340 Base-Backbone interact. energy: -0.005 local terms energy: -131.988420 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -46.334 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: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -558.594346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.594346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.906861 (E_RNA) where: Base-Base interactions energy: -393.063 where: short stacking energy: -157.732 Base-Backbone interact. energy: -0.043 local terms energy: -165.801482 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.384 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: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -555.178441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.178441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.373044 (E_RNA) where: Base-Base interactions energy: -387.059 where: short stacking energy: -152.499 Base-Backbone interact. energy: -0.015 local terms energy: -168.299203 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -47.732 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: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -539.772137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.772137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.162623 (E_RNA) where: Base-Base interactions energy: -385.819 where: short stacking energy: -158.175 Base-Backbone interact. energy: -0.000 local terms energy: -154.343112 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -547.156132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.156132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.557762 (E_RNA) where: Base-Base interactions energy: -387.876 where: short stacking energy: -149.824 Base-Backbone interact. energy: -0.003 local terms energy: -160.160131 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -528.050156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.050156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.602985 (E_RNA) where: Base-Base interactions energy: -375.396 where: short stacking energy: -147.171 Base-Backbone interact. energy: -0.005 local terms energy: -153.201980 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -515.742391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.742391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.954580 (E_RNA) where: Base-Base interactions energy: -362.974 where: short stacking energy: -139.676 Base-Backbone interact. energy: 0.287 local terms energy: -153.267507 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -46.288 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: 326 Temperature: 1.200000 Total energy: -503.121357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.121357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.645804 (E_RNA) where: Base-Base interactions energy: -360.973 where: short stacking energy: -140.326 Base-Backbone interact. energy: -0.003 local terms energy: -142.669372 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -44.838 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: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -500.138878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.138878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.449342 (E_RNA) where: Base-Base interactions energy: -358.300 where: short stacking energy: -137.370 Base-Backbone interact. energy: -0.068 local terms energy: -142.080999 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -473.037074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.037074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.550722 (E_RNA) where: Base-Base interactions energy: -338.608 where: short stacking energy: -128.002 Base-Backbone interact. energy: -0.360 local terms energy: -134.583060 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -477.076920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.076920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.794703 (E_RNA) where: Base-Base interactions energy: -336.540 where: short stacking energy: -124.282 Base-Backbone interact. energy: -0.588 local terms energy: -140.666322 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -43.375 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: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -560.150923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.150923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.482589 (E_RNA) where: Base-Base interactions energy: -402.113 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.013 local terms energy: -158.355999 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -50.735 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: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -551.628369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.628369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.829527 (E_RNA) where: Base-Base interactions energy: -402.145 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.001 local terms energy: -149.683818 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -540.086860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.086860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.353124 (E_RNA) where: Base-Base interactions energy: -385.587 where: short stacking energy: -154.002 Base-Backbone interact. energy: -0.004 local terms energy: -154.762413 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -51.450 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: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -531.886348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.886348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.298661 (E_RNA) where: Base-Base interactions energy: -389.174 where: short stacking energy: -154.843 Base-Backbone interact. energy: -0.018 local terms energy: -143.107270 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -535.338517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.338517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.658536 (E_RNA) where: Base-Base interactions energy: -389.785 where: short stacking energy: -155.959 Base-Backbone interact. energy: -0.016 local terms energy: -145.941132 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -524.147323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.147323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.479387 (E_RNA) where: Base-Base interactions energy: -381.185 where: short stacking energy: -149.187 Base-Backbone interact. energy: -0.074 local terms energy: -143.220575 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -47.131 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: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -504.464653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.464653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.151320 (E_RNA) where: Base-Base interactions energy: -358.491 where: short stacking energy: -138.728 Base-Backbone interact. energy: 0.392 local terms energy: -147.052427 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -43.612 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: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -499.163407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.163407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.897448 (E_RNA) where: Base-Base interactions energy: -356.063 where: short stacking energy: -132.490 Base-Backbone interact. energy: -0.872 local terms energy: -143.019910 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.734 (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: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -503.872017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.872017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.018220 (E_RNA) where: Base-Base interactions energy: -369.283 where: short stacking energy: -141.277 Base-Backbone interact. energy: -0.281 local terms energy: -135.135022 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -469.355661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.355661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.951572 (E_RNA) where: Base-Base interactions energy: -348.557 where: short stacking energy: -130.428 Base-Backbone interact. energy: -0.212 local terms energy: -121.260251 where: bonds (distance) C4'-P energy: -11.179 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -559.537049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.537049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.731159 (E_RNA) where: Base-Base interactions energy: -393.149 where: short stacking energy: -158.834 Base-Backbone interact. energy: -0.001 local terms energy: -166.581517 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -46.864 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: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -558.912088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.912088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.402894 (E_RNA) where: Base-Base interactions energy: -388.241 where: short stacking energy: -154.534 Base-Backbone interact. energy: -0.060 local terms energy: -171.101598 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -546.338641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.338641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.842592 (E_RNA) where: Base-Base interactions energy: -393.501 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.365 local terms energy: -152.977211 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -47.927 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: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -540.744581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.744581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.823147 (E_RNA) where: Base-Base interactions energy: -385.294 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.030 local terms energy: -155.498438 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -44.961 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: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -534.787903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.787903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.136070 (E_RNA) where: Base-Base interactions energy: -380.537 where: short stacking energy: -147.288 Base-Backbone interact. energy: -0.003 local terms energy: -154.596338 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -516.708060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.708060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.351462 (E_RNA) where: Base-Base interactions energy: -364.077 where: short stacking energy: -142.979 Base-Backbone interact. energy: -0.001 local terms energy: -153.272723 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -47.882 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: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -512.387040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.387040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.652167 (E_RNA) where: Base-Base interactions energy: -368.655 where: short stacking energy: -145.716 Base-Backbone interact. energy: -0.088 local terms energy: -147.298678 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.389 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -505.277775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.277775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.569696 (E_RNA) where: Base-Base interactions energy: -365.598 where: short stacking energy: -136.783 Base-Backbone interact. energy: -0.012 local terms energy: -139.959268 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -43.412 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: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -494.195724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.195724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.579417 (E_RNA) where: Base-Base interactions energy: -349.250 where: short stacking energy: -136.448 Base-Backbone interact. energy: -0.001 local terms energy: -145.328641 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -45.765 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: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -463.726091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.726091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.954460 (E_RNA) where: Base-Base interactions energy: -345.030 where: short stacking energy: -124.673 Base-Backbone interact. energy: -0.151 local terms energy: -118.773181 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -39.632 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: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -559.148500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.148500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.325931 (E_RNA) where: Base-Base interactions energy: -396.488 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.002 local terms energy: -162.835819 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -49.469 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: 329 Temperature: 0.950000 Total energy: -553.651466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.651466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.916317 (E_RNA) where: Base-Base interactions energy: -394.795 where: short stacking energy: -159.566 Base-Backbone interact. energy: -0.157 local terms energy: -158.964776 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -47.458 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: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -544.386155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.386155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.700802 (E_RNA) where: Base-Base interactions energy: -389.088 where: short stacking energy: -144.918 Base-Backbone interact. energy: -0.085 local terms energy: -155.702721 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -529.973400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.973400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.262633 (E_RNA) where: Base-Base interactions energy: -380.430 where: short stacking energy: -147.626 Base-Backbone interact. energy: -0.004 local terms energy: -149.829232 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -526.919956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.919956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.250528 (E_RNA) where: Base-Base interactions energy: -378.667 where: short stacking energy: -149.317 Base-Backbone interact. energy: -0.133 local terms energy: -148.450925 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -42.278 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: 329 Temperature: 1.150000 Total energy: -521.500233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.500233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.011628 (E_RNA) where: Base-Base interactions energy: -371.186 where: short stacking energy: -148.466 Base-Backbone interact. energy: 0.084 local terms energy: -150.909216 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -50.298 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: 329 Temperature: 1.200000 Total energy: -511.930795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.930795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.425734 (E_RNA) where: Base-Base interactions energy: -363.507 where: short stacking energy: -137.064 Base-Backbone interact. energy: -0.020 local terms energy: -149.518267 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -506.760793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.760793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.259356 (E_RNA) where: Base-Base interactions energy: -350.765 where: short stacking energy: -137.435 Base-Backbone interact. energy: -0.040 local terms energy: -156.454576 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -44.005 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: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -498.280957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.280957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.556967 (E_RNA) where: Base-Base interactions energy: -363.484 where: short stacking energy: -137.830 Base-Backbone interact. energy: -0.009 local terms energy: -136.888518 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -468.568897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.568897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.863289 (E_RNA) where: Base-Base interactions energy: -354.421 where: short stacking energy: -136.387 Base-Backbone interact. energy: -0.037 local terms energy: -116.419490 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -559.748962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.748962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.903588 (E_RNA) where: Base-Base interactions energy: -388.546 where: short stacking energy: -158.098 Base-Backbone interact. energy: -0.008 local terms energy: -171.349206 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -552.984858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.984858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.361077 (E_RNA) where: Base-Base interactions energy: -396.326 where: short stacking energy: -159.489 Base-Backbone interact. energy: -0.280 local terms energy: -156.754456 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -548.916743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.916743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.019492 (E_RNA) where: Base-Base interactions energy: -385.961 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.007 local terms energy: -163.051581 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -47.756 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: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -531.640898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.640898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.090804 (E_RNA) where: Base-Base interactions energy: -385.256 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.042 local terms energy: -146.793186 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -49.526 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: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -535.781024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.781024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.978681 (E_RNA) where: Base-Base interactions energy: -383.942 where: short stacking energy: -148.504 Base-Backbone interact. energy: -0.001 local terms energy: -152.035967 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -526.924933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.924933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.316998 (E_RNA) where: Base-Base interactions energy: -367.380 where: short stacking energy: -143.533 Base-Backbone interact. energy: -0.043 local terms energy: -159.894348 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -49.544 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: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -510.312895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.312895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.717711 (E_RNA) where: Base-Base interactions energy: -366.033 where: short stacking energy: -139.338 Base-Backbone interact. energy: -0.021 local terms energy: -144.662890 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -47.719 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: 330 Temperature: 1.250000 Total energy: -513.757449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.757449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.154107 (E_RNA) where: Base-Base interactions energy: -362.099 where: short stacking energy: -139.557 Base-Backbone interact. energy: -0.002 local terms energy: -152.053241 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -47.086 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: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -494.039989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.039989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.715069 (E_RNA) where: Base-Base interactions energy: -369.833 where: short stacking energy: -137.040 Base-Backbone interact. energy: -0.002 local terms energy: -124.879639 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -459.960194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.960194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.833134 (E_RNA) where: Base-Base interactions energy: -348.775 where: short stacking energy: -129.711 Base-Backbone interact. energy: -0.020 local terms energy: -112.822865 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -12.474 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -557.536880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.536880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.884350 (E_RNA) where: Base-Base interactions energy: -389.849 where: short stacking energy: -156.526 Base-Backbone interact. energy: -0.002 local terms energy: -169.127053 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -555.195110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.195110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.422634 (E_RNA) where: Base-Base interactions energy: -395.554 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.003 local terms energy: -159.865022 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -532.400638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.400638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.252783 (E_RNA) where: Base-Base interactions energy: -382.470 where: short stacking energy: -148.855 Base-Backbone interact. energy: -0.180 local terms energy: -150.602183 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -47.801 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: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -540.845524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.845524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.098368 (E_RNA) where: Base-Base interactions energy: -388.123 where: short stacking energy: -152.056 Base-Backbone interact. energy: -0.003 local terms energy: -152.972433 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -46.174 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: 331 Temperature: 1.100000 Total energy: -525.128797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.128797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.630687 (E_RNA) where: Base-Base interactions energy: -364.398 where: short stacking energy: -144.620 Base-Backbone interact. energy: -0.295 local terms energy: -160.937579 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -516.337532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.337532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.510495 (E_RNA) where: Base-Base interactions energy: -378.485 where: short stacking energy: -139.030 Base-Backbone interact. energy: -0.240 local terms energy: -137.785156 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -47.861 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: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -512.292487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.292487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.756491 (E_RNA) where: Base-Base interactions energy: -372.608 where: short stacking energy: -150.086 Base-Backbone interact. energy: -0.009 local terms energy: -140.139563 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -44.656 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: 331 Temperature: 1.250000 Total energy: -506.372640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.372640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.081780 (E_RNA) where: Base-Base interactions energy: -357.186 where: short stacking energy: -141.392 Base-Backbone interact. energy: -0.553 local terms energy: -154.823593 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.481 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -482.453949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.453949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.391753 (E_RNA) where: Base-Base interactions energy: -349.733 where: short stacking energy: -133.404 Base-Backbone interact. energy: -0.245 local terms energy: -134.107414 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -463.540635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.540635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.333815 (E_RNA) where: Base-Base interactions energy: -343.044 where: short stacking energy: -122.674 Base-Backbone interact. energy: -0.008 local terms energy: -121.281983 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -42.785 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: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -560.726535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.726535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.029681 (E_RNA) where: Base-Base interactions energy: -403.507 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.001 local terms energy: -158.170140 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -549.860049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.860049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.006281 (E_RNA) where: Base-Base interactions energy: -399.424 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.042 local terms energy: -150.540159 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -536.510880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.510880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.263531 (E_RNA) where: Base-Base interactions energy: -389.223 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.001 local terms energy: -148.039606 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -50.104 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: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -526.594959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.594959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.934390 (E_RNA) where: Base-Base interactions energy: -376.726 where: short stacking energy: -147.434 Base-Backbone interact. energy: -0.222 local terms energy: -149.986569 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -40.267 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: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -535.989677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.989677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.075881 (E_RNA) where: Base-Base interactions energy: -390.046 where: short stacking energy: -154.243 Base-Backbone interact. energy: -0.108 local terms energy: -145.921813 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -526.987303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.987303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.422820 (E_RNA) where: Base-Base interactions energy: -386.191 where: short stacking energy: -154.524 Base-Backbone interact. energy: -0.846 local terms energy: -140.385889 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -49.265 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: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -513.097971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.097971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.223554 (E_RNA) where: Base-Base interactions energy: -372.113 where: short stacking energy: -140.177 Base-Backbone interact. energy: -0.011 local terms energy: -141.099290 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -45.314 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: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -505.486136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.486136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.781320 (E_RNA) where: Base-Base interactions energy: -364.948 where: short stacking energy: -136.688 Base-Backbone interact. energy: -0.004 local terms energy: -140.829539 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -45.579 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -470.984176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.984176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.622793 (E_RNA) where: Base-Base interactions energy: -340.045 where: short stacking energy: -118.117 Base-Backbone interact. energy: -0.602 local terms energy: -130.976207 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -503.606374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.606374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.211247 (E_RNA) where: Base-Base interactions energy: -365.470 where: short stacking energy: -148.907 Base-Backbone interact. energy: -0.000 local terms energy: -138.740541 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -46.289 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: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -558.030765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.030765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.184081 (E_RNA) where: Base-Base interactions energy: -391.670 where: short stacking energy: -151.979 Base-Backbone interact. energy: -0.002 local terms energy: -166.512221 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -49.882 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: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -545.768495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.768495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.112269 (E_RNA) where: Base-Base interactions energy: -386.406 where: short stacking energy: -151.099 Base-Backbone interact. energy: -0.024 local terms energy: -159.683099 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -542.877042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.877042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.216695 (E_RNA) where: Base-Base interactions energy: -386.426 where: short stacking energy: -145.807 Base-Backbone interact. energy: -0.280 local terms energy: -156.510750 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -543.801170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.801170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.919273 (E_RNA) where: Base-Base interactions energy: -384.216 where: short stacking energy: -157.759 Base-Backbone interact. energy: -0.321 local terms energy: -159.382582 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -48.565 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: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -524.423719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.423719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.156346 (E_RNA) where: Base-Base interactions energy: -377.623 where: short stacking energy: -151.341 Base-Backbone interact. energy: -0.007 local terms energy: -147.526023 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -51.603 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: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -516.056168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.056168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.244606 (E_RNA) where: Base-Base interactions energy: -384.367 where: short stacking energy: -153.589 Base-Backbone interact. energy: -0.287 local terms energy: -131.590111 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -47.309 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: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -505.184124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.184124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.552324 (E_RNA) where: Base-Base interactions energy: -365.530 where: short stacking energy: -141.890 Base-Backbone interact. energy: -0.106 local terms energy: -139.916000 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -43.161 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: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -506.115922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.115922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.515603 (E_RNA) where: Base-Base interactions energy: -369.622 where: short stacking energy: -138.327 Base-Backbone interact. energy: -0.002 local terms energy: -136.891715 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -44.807 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: 333 Temperature: 1.300000 Total energy: -483.232259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.232259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.955140 (E_RNA) where: Base-Base interactions energy: -354.358 where: short stacking energy: -136.343 Base-Backbone interact. energy: -0.294 local terms energy: -129.618990 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -482.104218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.104218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.639771 (E_RNA) where: Base-Base interactions energy: -339.030 where: short stacking energy: -137.827 Base-Backbone interact. energy: -0.033 local terms energy: -143.577326 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -42.656 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: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -568.735512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.735512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.973459 (E_RNA) where: Base-Base interactions energy: -401.214 where: short stacking energy: -158.059 Base-Backbone interact. energy: -0.001 local terms energy: -167.758115 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -50.186 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: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -547.776496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.776496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.997534 (E_RNA) where: Base-Base interactions energy: -382.871 where: short stacking energy: -148.050 Base-Backbone interact. energy: -0.082 local terms energy: -165.044388 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -50.030 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: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -545.066343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.066343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.262320 (E_RNA) where: Base-Base interactions energy: -392.101 where: short stacking energy: -150.936 Base-Backbone interact. energy: -0.001 local terms energy: -153.160034 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -48.027 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: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -535.838831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.838831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.230861 (E_RNA) where: Base-Base interactions energy: -386.584 where: short stacking energy: -153.688 Base-Backbone interact. energy: -0.240 local terms energy: -149.407244 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -522.005270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.005270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.524013 (E_RNA) where: Base-Base interactions energy: -375.951 where: short stacking energy: -145.755 Base-Backbone interact. energy: -0.002 local terms energy: -146.570539 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -520.708791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.708791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.139126 (E_RNA) where: Base-Base interactions energy: -379.851 where: short stacking energy: -153.685 Base-Backbone interact. energy: -0.002 local terms energy: -141.286140 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -509.715187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.715187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.324717 (E_RNA) where: Base-Base interactions energy: -367.529 where: short stacking energy: -143.936 Base-Backbone interact. energy: -0.001 local terms energy: -142.794126 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -493.261951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.261951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.117688 (E_RNA) where: Base-Base interactions energy: -361.483 where: short stacking energy: -137.755 Base-Backbone interact. energy: -0.052 local terms energy: -132.581980 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -504.697134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.697134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.498310 (E_RNA) where: Base-Base interactions energy: -369.923 where: short stacking energy: -143.970 Base-Backbone interact. energy: -0.003 local terms energy: -135.701333 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -457.541466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.541466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.314336 (E_RNA) where: Base-Base interactions energy: -340.557 where: short stacking energy: -129.678 Base-Backbone interact. energy: -0.008 local terms energy: -117.793778 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -565.954108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.954108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.263372 (E_RNA) where: Base-Base interactions energy: -397.907 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.048 local terms energy: -168.307976 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -544.775830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.775830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.247640 (E_RNA) where: Base-Base interactions energy: -389.101 where: short stacking energy: -156.501 Base-Backbone interact. energy: -0.002 local terms energy: -156.144850 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -49.349 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: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -541.089640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.089640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.500451 (E_RNA) where: Base-Base interactions energy: -388.011 where: short stacking energy: -151.668 Base-Backbone interact. energy: -0.043 local terms energy: -153.446212 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -48.302 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: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -535.123848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.123848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.697552 (E_RNA) where: Base-Base interactions energy: -379.512 where: short stacking energy: -148.039 Base-Backbone interact. energy: 0.804 local terms energy: -156.989637 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -47.267 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: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -543.337483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.337483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.543275 (E_RNA) where: Base-Base interactions energy: -391.947 where: short stacking energy: -155.840 Base-Backbone interact. energy: -0.292 local terms energy: -151.304010 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -503.949709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.949709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.972118 (E_RNA) where: Base-Base interactions energy: -367.070 where: short stacking energy: -143.847 Base-Backbone interact. energy: -0.305 local terms energy: -138.597126 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -515.706675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.706675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.070957 (E_RNA) where: Base-Base interactions energy: -365.985 where: short stacking energy: -144.181 Base-Backbone interact. energy: -0.011 local terms energy: -151.075530 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -506.623458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.623458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.254967 (E_RNA) where: Base-Base interactions energy: -372.924 where: short stacking energy: -141.575 Base-Backbone interact. energy: -0.005 local terms energy: -134.884173 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -473.051890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.051890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.515238 (E_RNA) where: Base-Base interactions energy: -347.595 where: short stacking energy: -133.362 Base-Backbone interact. energy: -1.211 local terms energy: -124.708934 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -39.309 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: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -443.938234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.938234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.233072 (E_RNA) where: Base-Base interactions energy: -324.769 where: short stacking energy: -124.105 Base-Backbone interact. energy: -0.075 local terms energy: -123.389246 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -560.725077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.725077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.179667 (E_RNA) where: Base-Base interactions energy: -395.816 where: short stacking energy: -154.459 Base-Backbone interact. energy: -0.007 local terms energy: -165.357033 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -554.077080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.077080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.117210 (E_RNA) where: Base-Base interactions energy: -396.380 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.005 local terms energy: -157.732576 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.040 (S_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: 336 Temperature: 1.000000 Total energy: -544.504779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.504779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.740540 (E_RNA) where: Base-Base interactions energy: -388.524 where: short stacking energy: -155.337 Base-Backbone interact. energy: -0.491 local terms energy: -155.725872 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -47.233 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: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -531.440844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.440844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.498040 (E_RNA) where: Base-Base interactions energy: -377.739 where: short stacking energy: -146.119 Base-Backbone interact. energy: -0.069 local terms energy: -154.578846 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -529.122859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.122859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.727599 (E_RNA) where: Base-Base interactions energy: -375.891 where: short stacking energy: -150.499 Base-Backbone interact. energy: -0.008 local terms energy: -153.828506 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -50.078 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: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -510.304358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.304358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.543260 (E_RNA) where: Base-Base interactions energy: -364.927 where: short stacking energy: -139.375 Base-Backbone interact. energy: -0.020 local terms energy: -145.596699 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -46.740 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: 336 Temperature: 1.200000 Total energy: -515.304452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.304452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.511659 (E_RNA) where: Base-Base interactions energy: -368.645 where: short stacking energy: -144.170 Base-Backbone interact. energy: -0.010 local terms energy: -146.857060 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -46.938 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: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -503.730424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.730424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.204087 (E_RNA) where: Base-Base interactions energy: -369.877 where: short stacking energy: -142.939 Base-Backbone interact. energy: -0.292 local terms energy: -134.301644 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -459.092287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.092287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.624754 (E_RNA) where: Base-Base interactions energy: -328.790 where: short stacking energy: -125.267 Base-Backbone interact. energy: -0.004 local terms energy: -130.831318 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -37.045 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: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -483.371905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.371905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.830671 (E_RNA) where: Base-Base interactions energy: -362.404 where: short stacking energy: -138.470 Base-Backbone interact. energy: -0.160 local terms energy: -121.266766 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -11.120 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -44.989 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: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -560.279592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.279592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.749058 (E_RNA) where: Base-Base interactions energy: -395.274 where: short stacking energy: -162.756 Base-Backbone interact. energy: -0.011 local terms energy: -165.464384 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -551.585654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.585654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.084623 (E_RNA) where: Base-Base interactions energy: -407.088 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.001 local terms energy: -144.995661 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -542.768530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.768530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.322188 (E_RNA) where: Base-Base interactions energy: -383.678 where: short stacking energy: -152.020 Base-Backbone interact. energy: -0.158 local terms energy: -159.981745 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -528.282382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.282382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.773686 (E_RNA) where: Base-Base interactions energy: -378.862 where: short stacking energy: -148.814 Base-Backbone interact. energy: -0.002 local terms energy: -149.910172 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -46.793 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: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -532.698946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.698946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.107152 (E_RNA) where: Base-Base interactions energy: -376.634 where: short stacking energy: -153.684 Base-Backbone interact. energy: -0.001 local terms energy: -156.471615 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -48.742 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: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -518.524965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.524965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.984086 (E_RNA) where: Base-Base interactions energy: -376.126 where: short stacking energy: -143.698 Base-Backbone interact. energy: -0.015 local terms energy: -142.842740 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -45.480 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: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -506.307353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.307353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.116891 (E_RNA) where: Base-Base interactions energy: -370.486 where: short stacking energy: -142.469 Base-Backbone interact. energy: -0.244 local terms energy: -136.386725 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -45.558 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: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -474.464245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.464245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.963147 (E_RNA) where: Base-Base interactions energy: -342.547 where: short stacking energy: -129.627 Base-Backbone interact. energy: 1.611 local terms energy: -134.204030 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -504.873714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.873714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.988838 (E_RNA) where: Base-Base interactions energy: -370.359 where: short stacking energy: -147.155 Base-Backbone interact. energy: -0.004 local terms energy: -134.955974 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -455.786689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.786689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.064764 (E_RNA) where: Base-Base interactions energy: -325.531 where: short stacking energy: -123.072 Base-Backbone interact. energy: -0.120 local terms energy: -130.414587 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -558.824852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.824852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.929061 (E_RNA) where: Base-Base interactions energy: -398.605 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.004 local terms energy: -160.319767 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -47.732 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: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -550.598138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.598138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.990604 (E_RNA) where: Base-Base interactions energy: -396.145 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.123 local terms energy: -154.723229 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -45.932 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: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -549.638510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.638510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.829451 (E_RNA) where: Base-Base interactions energy: -390.038 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.003 local terms energy: -159.789189 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -49.442 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: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -549.430487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.430487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.557411 (E_RNA) where: Base-Base interactions energy: -391.082 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.399 local terms energy: -158.076851 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -49.997 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: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -533.841884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.841884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.167478 (E_RNA) where: Base-Base interactions energy: -387.321 where: short stacking energy: -150.987 Base-Backbone interact. energy: -0.003 local terms energy: -146.843336 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -538.800243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.800243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.016417 (E_RNA) where: Base-Base interactions energy: -384.372 where: short stacking energy: -153.830 Base-Backbone interact. energy: -0.002 local terms energy: -154.641760 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -48.455 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: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -504.679189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.679189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.238350 (E_RNA) where: Base-Base interactions energy: -364.000 where: short stacking energy: -139.970 Base-Backbone interact. energy: -0.019 local terms energy: -141.219343 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -43.855 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: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -438.741610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.741610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.516960 (E_RNA) where: Base-Base interactions energy: -318.955 where: short stacking energy: -115.983 Base-Backbone interact. energy: -0.021 local terms energy: -121.540262 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -493.639410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.639410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.247305 (E_RNA) where: Base-Base interactions energy: -355.030 where: short stacking energy: -133.993 Base-Backbone interact. energy: -0.418 local terms energy: -138.799655 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -464.330646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.330646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.691873 (E_RNA) where: Base-Base interactions energy: -340.169 where: short stacking energy: -129.687 Base-Backbone interact. energy: -0.315 local terms energy: -127.039519 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -558.118358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.118358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.277102 (E_RNA) where: Base-Base interactions energy: -391.567 where: short stacking energy: -148.186 Base-Backbone interact. energy: -0.001 local terms energy: -166.709640 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -51.415 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: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -544.924583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.924583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.258818 (E_RNA) where: Base-Base interactions energy: -392.985 where: short stacking energy: -155.273 Base-Backbone interact. energy: -0.042 local terms energy: -152.231923 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -47.228 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: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -546.926892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.926892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.488250 (E_RNA) where: Base-Base interactions energy: -384.050 where: short stacking energy: -156.265 Base-Backbone interact. energy: -0.001 local terms energy: -163.438088 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -539.811177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.811177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.201327 (E_RNA) where: Base-Base interactions energy: -375.321 where: short stacking energy: -144.449 Base-Backbone interact. energy: -0.000 local terms energy: -164.879925 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -538.450651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.450651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.607454 (E_RNA) where: Base-Base interactions energy: -398.177 where: short stacking energy: -154.552 Base-Backbone interact. energy: -0.060 local terms energy: -140.369601 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -507.935305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.935305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.839136 (E_RNA) where: Base-Base interactions energy: -368.349 where: short stacking energy: -146.264 Base-Backbone interact. energy: -0.037 local terms energy: -140.453563 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -514.146511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.146511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.779454 (E_RNA) where: Base-Base interactions energy: -365.633 where: short stacking energy: -140.535 Base-Backbone interact. energy: -0.001 local terms energy: -149.145210 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -485.572743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.572743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.953249 (E_RNA) where: Base-Base interactions energy: -348.588 where: short stacking energy: -135.417 Base-Backbone interact. energy: -0.185 local terms energy: -137.179768 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -47.097 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: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -438.629299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.629299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.712478 (E_RNA) where: Base-Base interactions energy: -312.259 where: short stacking energy: -118.753 Base-Backbone interact. energy: -0.141 local terms energy: -130.415873 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.104 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -477.894792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.894792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.513561 (E_RNA) where: Base-Base interactions energy: -353.909 where: short stacking energy: -133.990 Base-Backbone interact. energy: -0.050 local terms energy: -125.312102 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: 0.619 (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: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -555.850095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.850095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.028808 (E_RNA) where: Base-Base interactions energy: -390.439 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.001 local terms energy: -165.589113 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -52.325 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: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -554.351084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.351084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.720530 (E_RNA) where: Base-Base interactions energy: -393.956 where: short stacking energy: -154.102 Base-Backbone interact. energy: -0.001 local terms energy: -160.763980 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -51.150 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: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -546.123613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.123613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.425988 (E_RNA) where: Base-Base interactions energy: -394.569 where: short stacking energy: -162.147 Base-Backbone interact. energy: -0.049 local terms energy: -151.808574 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -538.838394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.838394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.494599 (E_RNA) where: Base-Base interactions energy: -375.578 where: short stacking energy: -143.721 Base-Backbone interact. energy: -0.093 local terms energy: -163.822855 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -533.870771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.870771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.437083 (E_RNA) where: Base-Base interactions energy: -381.873 where: short stacking energy: -149.586 Base-Backbone interact. energy: -0.000 local terms energy: -152.587927 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -509.515989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.515989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.769047 (E_RNA) where: Base-Base interactions energy: -356.939 where: short stacking energy: -139.894 Base-Backbone interact. energy: -0.083 local terms energy: -152.747303 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -46.823 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: 340 Temperature: 1.200000 Total energy: -501.351651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.351651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.535125 (E_RNA) where: Base-Base interactions energy: -353.070 where: short stacking energy: -128.076 Base-Backbone interact. energy: -0.024 local terms energy: -148.441495 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -42.855 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: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -492.922698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.922698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.021132 (E_RNA) where: Base-Base interactions energy: -364.424 where: short stacking energy: -145.093 Base-Backbone interact. energy: 1.757 local terms energy: -130.354361 where: bonds (distance) C4'-P energy: -12.167 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -43.252 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: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -474.376834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.376834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.212350 (E_RNA) where: Base-Base interactions energy: -345.522 where: short stacking energy: -130.358 Base-Backbone interact. energy: -0.041 local terms energy: -130.719471 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -417.034256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.034256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.335423 (E_RNA) where: Base-Base interactions energy: -306.435 where: short stacking energy: -107.762 Base-Backbone interact. energy: -0.210 local terms energy: -117.475044 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -32.001 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.784 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -561.024574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.024574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.115315 (E_RNA) where: Base-Base interactions energy: -399.873 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.001 local terms energy: -161.240837 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -51.101 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: 341 Temperature: 0.950000 Total energy: -549.386783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.386783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.581527 (E_RNA) where: Base-Base interactions energy: -385.462 where: short stacking energy: -154.303 Base-Backbone interact. energy: -0.001 local terms energy: -164.118707 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -48.799 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: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -549.337639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.337639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.505147 (E_RNA) where: Base-Base interactions energy: -388.329 where: short stacking energy: -154.317 Base-Backbone interact. energy: -0.308 local terms energy: -160.868373 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -46.858 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: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -544.293094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.293094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.383770 (E_RNA) where: Base-Base interactions energy: -384.062 where: short stacking energy: -155.137 Base-Backbone interact. energy: -0.012 local terms energy: -160.360352 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -529.607980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.607980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.884515 (E_RNA) where: Base-Base interactions energy: -382.226 where: short stacking energy: -148.922 Base-Backbone interact. energy: -0.167 local terms energy: -147.987641 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -525.765817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.765817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.996188 (E_RNA) where: Base-Base interactions energy: -379.090 where: short stacking energy: -145.797 Base-Backbone interact. energy: -0.042 local terms energy: -146.864108 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -45.151 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: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -517.210094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.210094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.716098 (E_RNA) where: Base-Base interactions energy: -377.577 where: short stacking energy: -149.587 Base-Backbone interact. energy: -0.144 local terms energy: -139.995627 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -44.537 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: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -496.931985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.931985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.239143 (E_RNA) where: Base-Base interactions energy: -353.239 where: short stacking energy: -134.684 Base-Backbone interact. energy: -0.004 local terms energy: -144.180937 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -475.249149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.249149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.659590 (E_RNA) where: Base-Base interactions energy: -345.847 where: short stacking energy: -128.112 Base-Backbone interact. energy: -0.418 local terms energy: -130.038531 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -407.826545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.826545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.320958 (E_RNA) where: Base-Base interactions energy: -304.888 where: short stacking energy: -111.880 Base-Backbone interact. energy: -0.153 local terms energy: -107.892758 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -5.934 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.613 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -560.152277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.152277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.644696 (E_RNA) where: Base-Base interactions energy: -396.990 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.105 local terms energy: -163.549321 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -48.460 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: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -557.574521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.574521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.063113 (E_RNA) where: Base-Base interactions energy: -397.463 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.021 local terms energy: -160.579465 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -50.273 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: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -538.584682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.584682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.948485 (E_RNA) where: Base-Base interactions energy: -382.625 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.295 local terms energy: -156.028363 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -533.685493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.685493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.827212 (E_RNA) where: Base-Base interactions energy: -375.590 where: short stacking energy: -149.270 Base-Backbone interact. energy: -0.003 local terms energy: -158.616149 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -536.313115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.313115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.716174 (E_RNA) where: Base-Base interactions energy: -376.354 where: short stacking energy: -152.870 Base-Backbone interact. energy: -0.003 local terms energy: -160.359310 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -49.984 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: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -531.473522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.473522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.951360 (E_RNA) where: Base-Base interactions energy: -379.920 where: short stacking energy: -152.656 Base-Backbone interact. energy: -0.001 local terms energy: -152.029758 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -516.981821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.981821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.499735 (E_RNA) where: Base-Base interactions energy: -365.961 where: short stacking energy: -144.521 Base-Backbone interact. energy: -0.042 local terms energy: -151.733649 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -480.839246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.839246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.009663 (E_RNA) where: Base-Base interactions energy: -364.269 where: short stacking energy: -134.714 Base-Backbone interact. energy: -0.318 local terms energy: -116.423013 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -42.393 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: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -480.988488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.988488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.397973 (E_RNA) where: Base-Base interactions energy: -359.761 where: short stacking energy: -138.119 Base-Backbone interact. energy: -0.003 local terms energy: -122.295556 where: bonds (distance) C4'-P energy: -10.788 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -440.762923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.762923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.410337 (E_RNA) where: Base-Base interactions energy: -325.428 where: short stacking energy: -122.593 Base-Backbone interact. energy: 0.398 local terms energy: -117.879337 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -557.354748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.354748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.457479 (E_RNA) where: Base-Base interactions energy: -401.725 where: short stacking energy: -157.932 Base-Backbone interact. energy: -0.003 local terms energy: -155.729340 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -50.013 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: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -551.000388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.000388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.463198 (E_RNA) where: Base-Base interactions energy: -387.126 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.001 local terms energy: -164.336209 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -50.465 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: 343 Temperature: 1.000000 Total energy: -529.222699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.222699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.859875 (E_RNA) where: Base-Base interactions energy: -376.725 where: short stacking energy: -144.375 Base-Backbone interact. energy: -0.193 local terms energy: -152.941641 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -44.377 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: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -545.238705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.238705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.502788 (E_RNA) where: Base-Base interactions energy: -387.921 where: short stacking energy: -154.891 Base-Backbone interact. energy: -0.047 local terms energy: -157.534590 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -528.406664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.406664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.984962 (E_RNA) where: Base-Base interactions energy: -374.994 where: short stacking energy: -140.165 Base-Backbone interact. energy: -0.013 local terms energy: -153.978268 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -47.284 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: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -525.175843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.175843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.721658 (E_RNA) where: Base-Base interactions energy: -376.539 where: short stacking energy: -153.564 Base-Backbone interact. energy: -0.030 local terms energy: -149.152233 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -511.014688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.014688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.452207 (E_RNA) where: Base-Base interactions energy: -371.232 where: short stacking energy: -145.463 Base-Backbone interact. energy: -0.034 local terms energy: -143.258811 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -489.900949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.900949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.362444 (E_RNA) where: Base-Base interactions energy: -348.522 where: short stacking energy: -134.949 Base-Backbone interact. energy: -0.001 local terms energy: -141.839133 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -475.670341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.670341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.251235 (E_RNA) where: Base-Base interactions energy: -349.958 where: short stacking energy: -136.564 Base-Backbone interact. energy: -0.221 local terms energy: -126.072693 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -46.152 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: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -420.665375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.665375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.475344 (E_RNA) where: Base-Base interactions energy: -311.485 where: short stacking energy: -109.002 Base-Backbone interact. energy: -0.062 local terms energy: -109.927718 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -31.871 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: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -561.505700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.505700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.617380 (E_RNA) where: Base-Base interactions energy: -403.930 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.123 local terms energy: -157.564387 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -550.517060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.517060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.700493 (E_RNA) where: Base-Base interactions energy: -387.735 where: short stacking energy: -152.046 Base-Backbone interact. energy: -0.657 local terms energy: -162.308960 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -47.463 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: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -542.670064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.670064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.803126 (E_RNA) where: Base-Base interactions energy: -382.660 where: short stacking energy: -154.290 Base-Backbone interact. energy: -0.002 local terms energy: -161.397871 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -536.310214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.310214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.607040 (E_RNA) where: Base-Base interactions energy: -379.726 where: short stacking energy: -144.189 Base-Backbone interact. energy: -0.106 local terms energy: -156.775659 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -43.912 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: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -525.847509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.847509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.891315 (E_RNA) where: Base-Base interactions energy: -378.123 where: short stacking energy: -148.275 Base-Backbone interact. energy: -0.026 local terms energy: -148.033797 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -519.838435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.838435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.166205 (E_RNA) where: Base-Base interactions energy: -372.808 where: short stacking energy: -147.237 Base-Backbone interact. energy: -0.002 local terms energy: -147.356886 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -48.415 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: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -512.491924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.491924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.706165 (E_RNA) where: Base-Base interactions energy: -355.476 where: short stacking energy: -135.670 Base-Backbone interact. energy: -0.143 local terms energy: -157.087688 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -47.273 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: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -490.693066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.693066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.000112 (E_RNA) where: Base-Base interactions energy: -361.606 where: short stacking energy: -132.301 Base-Backbone interact. energy: 0.622 local terms energy: -130.016805 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -44.617 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: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -490.944308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.944308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.428032 (E_RNA) where: Base-Base interactions energy: -354.111 where: short stacking energy: -136.642 Base-Backbone interact. energy: -0.005 local terms energy: -137.610299 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -433.951677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.951677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.962917 (E_RNA) where: Base-Base interactions energy: -313.200 where: short stacking energy: -116.391 Base-Backbone interact. energy: -0.207 local terms energy: -123.732160 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -11.580 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -554.639709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.639709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.088756 (E_RNA) where: Base-Base interactions energy: -394.950 where: short stacking energy: -156.363 Base-Backbone interact. energy: -0.016 local terms energy: -160.122574 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -49.411 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: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -543.723518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.723518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.859341 (E_RNA) where: Base-Base interactions energy: -376.661 where: short stacking energy: -147.528 Base-Backbone interact. energy: -0.002 local terms energy: -167.440273 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.136 (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: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -543.048902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.048902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.315078 (E_RNA) where: Base-Base interactions energy: -389.594 where: short stacking energy: -154.763 Base-Backbone interact. energy: -0.024 local terms energy: -153.696999 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -49.925 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: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -525.707833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.707833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.142456 (E_RNA) where: Base-Base interactions energy: -384.988 where: short stacking energy: -142.262 Base-Backbone interact. energy: -0.213 local terms energy: -141.031602 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -532.359082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.359082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.850352 (E_RNA) where: Base-Base interactions energy: -386.052 where: short stacking energy: -152.587 Base-Backbone interact. energy: -0.018 local terms energy: -146.780383 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -47.987 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: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -517.550068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.550068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.982266 (E_RNA) where: Base-Base interactions energy: -371.721 where: short stacking energy: -146.120 Base-Backbone interact. energy: -0.006 local terms energy: -146.255576 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -511.516318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.516318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.245464 (E_RNA) where: Base-Base interactions energy: -373.149 where: short stacking energy: -145.994 Base-Backbone interact. energy: -0.003 local terms energy: -139.093416 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -45.380 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: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -498.107565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.107565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.715064 (E_RNA) where: Base-Base interactions energy: -360.248 where: short stacking energy: -137.950 Base-Backbone interact. energy: 0.101 local terms energy: -138.781337 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -502.681183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.681183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.483468 (E_RNA) where: Base-Base interactions energy: -360.977 where: short stacking energy: -139.518 Base-Backbone interact. energy: -0.052 local terms energy: -142.455359 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -411.862258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.862258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.195784 (E_RNA) where: Base-Base interactions energy: -294.812 where: short stacking energy: -110.858 Base-Backbone interact. energy: -0.052 local terms energy: -120.532895 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -29.383 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -549.395378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.395378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.561490 (E_RNA) where: Base-Base interactions energy: -386.027 where: short stacking energy: -151.735 Base-Backbone interact. energy: -0.247 local terms energy: -163.288243 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -545.718605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.718605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.966007 (E_RNA) where: Base-Base interactions energy: -383.373 where: short stacking energy: -153.498 Base-Backbone interact. energy: -0.244 local terms energy: -162.349182 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -48.438 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: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -536.080920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.080920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.833434 (E_RNA) where: Base-Base interactions energy: -393.025 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.001 local terms energy: -143.807581 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -47.441 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: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -537.791561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.791561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.919354 (E_RNA) where: Base-Base interactions energy: -384.097 where: short stacking energy: -154.624 Base-Backbone interact. energy: -0.008 local terms energy: -154.545508 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -536.336500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.336500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.689398 (E_RNA) where: Base-Base interactions energy: -381.617 where: short stacking energy: -150.057 Base-Backbone interact. energy: -0.037 local terms energy: -155.035337 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -48.977 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: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -517.736432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.736432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.838143 (E_RNA) where: Base-Base interactions energy: -369.449 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.015 local terms energy: -148.449596 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -511.693941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.693941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.055021 (E_RNA) where: Base-Base interactions energy: -364.365 where: short stacking energy: -146.750 Base-Backbone interact. energy: -0.212 local terms energy: -147.674295 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.361 (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: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -494.216687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.216687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.635102 (E_RNA) where: Base-Base interactions energy: -364.554 where: short stacking energy: -136.161 Base-Backbone interact. energy: -0.003 local terms energy: -130.289795 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -500.310978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.310978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.056923 (E_RNA) where: Base-Base interactions energy: -354.927 where: short stacking energy: -141.052 Base-Backbone interact. energy: -0.300 local terms energy: -145.829579 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -46.478 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: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -452.889594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.889594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.774057 (E_RNA) where: Base-Base interactions energy: -324.766 where: short stacking energy: -120.782 Base-Backbone interact. energy: -0.009 local terms energy: -129.998850 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -552.826352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.826352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.045881 (E_RNA) where: Base-Base interactions energy: -395.876 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.003 local terms energy: -157.166993 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -556.560441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.560441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.658143 (E_RNA) where: Base-Base interactions energy: -391.994 where: short stacking energy: -148.363 Base-Backbone interact. energy: -0.012 local terms energy: -164.694384 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -538.989367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.989367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.190651 (E_RNA) where: Base-Base interactions energy: -385.154 where: short stacking energy: -152.249 Base-Backbone interact. energy: -0.065 local terms energy: -153.971263 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -47.001 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: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -537.516922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.516922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.058248 (E_RNA) where: Base-Base interactions energy: -378.032 where: short stacking energy: -144.626 Base-Backbone interact. energy: -0.039 local terms energy: -159.987118 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -529.524734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.524734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.225967 (E_RNA) where: Base-Base interactions energy: -374.124 where: short stacking energy: -143.954 Base-Backbone interact. energy: -0.203 local terms energy: -156.276217 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -533.708652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.708652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.977810 (E_RNA) where: Base-Base interactions energy: -380.689 where: short stacking energy: -151.975 Base-Backbone interact. energy: -0.002 local terms energy: -153.286604 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -514.717202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.717202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.915380 (E_RNA) where: Base-Base interactions energy: -367.568 where: short stacking energy: -146.764 Base-Backbone interact. energy: 0.346 local terms energy: -148.423037 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -494.190996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.190996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.971045 (E_RNA) where: Base-Base interactions energy: -347.842 where: short stacking energy: -133.611 Base-Backbone interact. energy: -0.239 local terms energy: -146.889667 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -492.613728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.613728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.102201 (E_RNA) where: Base-Base interactions energy: -357.397 where: short stacking energy: -137.167 Base-Backbone interact. energy: -0.001 local terms energy: -135.704028 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -43.830 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: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -476.870016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.870016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.373764 (E_RNA) where: Base-Base interactions energy: -346.687 where: short stacking energy: -131.976 Base-Backbone interact. energy: -0.287 local terms energy: -131.996289 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -561.326102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.326102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.840222 (E_RNA) where: Base-Base interactions energy: -399.973 where: short stacking energy: -161.164 Base-Backbone interact. energy: -0.001 local terms energy: -161.865916 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -562.833491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.833491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.337525 (E_RNA) where: Base-Base interactions energy: -399.820 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.109 local terms energy: -163.408996 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -559.460031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.460031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.663071 (E_RNA) where: Base-Base interactions energy: -391.016 where: short stacking energy: -154.938 Base-Backbone interact. energy: -0.028 local terms energy: -168.879233 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -529.456747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.456747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.029998 (E_RNA) where: Base-Base interactions energy: -383.503 where: short stacking energy: -150.205 Base-Backbone interact. energy: -0.180 local terms energy: -146.347503 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -531.685693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.685693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.107978 (E_RNA) where: Base-Base interactions energy: -374.904 where: short stacking energy: -145.456 Base-Backbone interact. energy: -0.030 local terms energy: -157.196663 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -530.092406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.092406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.292855 (E_RNA) where: Base-Base interactions energy: -387.011 where: short stacking energy: -150.395 Base-Backbone interact. energy: -0.046 local terms energy: -143.235728 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -49.719 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: 348 Temperature: 1.200000 Total energy: -524.935339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.935339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.732357 (E_RNA) where: Base-Base interactions energy: -381.209 where: short stacking energy: -153.283 Base-Backbone interact. energy: -0.841 local terms energy: -143.682774 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -501.062690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.062690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.514112 (E_RNA) where: Base-Base interactions energy: -354.555 where: short stacking energy: -130.531 Base-Backbone interact. energy: 0.119 local terms energy: -147.078732 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -39.889 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: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -485.451461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.451461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.849321 (E_RNA) where: Base-Base interactions energy: -355.592 where: short stacking energy: -133.976 Base-Backbone interact. energy: -0.096 local terms energy: -130.430225 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -10.293 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -493.939491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.939491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.086531 (E_RNA) where: Base-Base interactions energy: -355.654 where: short stacking energy: -139.811 Base-Backbone interact. energy: -0.097 local terms energy: -139.335196 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -45.245 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: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -565.384148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.384148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.664727 (E_RNA) where: Base-Base interactions energy: -399.789 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.043 local terms energy: -165.832958 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -554.890745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.890745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.490736 (E_RNA) where: Base-Base interactions energy: -387.154 where: short stacking energy: -152.534 Base-Backbone interact. energy: -0.285 local terms energy: -168.235128 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -537.104394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.104394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.298911 (E_RNA) where: Base-Base interactions energy: -376.772 where: short stacking energy: -144.754 Base-Backbone interact. energy: -0.002 local terms energy: -160.524636 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -50.487 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: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -536.859938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.859938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.182174 (E_RNA) where: Base-Base interactions energy: -377.546 where: short stacking energy: -148.183 Base-Backbone interact. energy: -0.002 local terms energy: -159.732778 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.322 (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: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -531.377709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.377709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.811740 (E_RNA) where: Base-Base interactions energy: -381.422 where: short stacking energy: -149.789 Base-Backbone interact. energy: -0.049 local terms energy: -150.340762 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -45.692 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: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -509.189916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.189916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.092182 (E_RNA) where: Base-Base interactions energy: -359.068 where: short stacking energy: -145.541 Base-Backbone interact. energy: -0.007 local terms energy: -151.017701 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -535.092855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.092855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.791085 (E_RNA) where: Base-Base interactions energy: -382.872 where: short stacking energy: -149.739 Base-Backbone interact. energy: -0.015 local terms energy: -153.460948 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -491.249322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.249322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.674845 (E_RNA) where: Base-Base interactions energy: -352.559 where: short stacking energy: -134.686 Base-Backbone interact. energy: -0.002 local terms energy: -140.604456 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -44.858 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -459.070517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.070517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.682975 (E_RNA) where: Base-Base interactions energy: -334.106 where: short stacking energy: -117.529 Base-Backbone interact. energy: -0.107 local terms energy: -125.470174 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -34.640 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: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -488.337590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.337590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.269896 (E_RNA) where: Base-Base interactions energy: -350.634 where: short stacking energy: -139.294 Base-Backbone interact. energy: -0.098 local terms energy: -138.538373 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -47.546 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: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -562.306544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.306544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.359419 (E_RNA) where: Base-Base interactions energy: -397.555 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.005 local terms energy: -164.800045 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -48.363 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: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -554.935423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.935423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.205899 (E_RNA) where: Base-Base interactions energy: -384.865 where: short stacking energy: -157.190 Base-Backbone interact. energy: -0.004 local terms energy: -170.336991 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -50.200 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: 350 Temperature: 1.000000 Total energy: -546.630249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.630249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.721595 (E_RNA) where: Base-Base interactions energy: -396.871 where: short stacking energy: -158.752 Base-Backbone interact. energy: -0.173 local terms energy: -151.651427 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -523.837576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.837576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.119764 (E_RNA) where: Base-Base interactions energy: -380.644 where: short stacking energy: -151.242 Base-Backbone interact. energy: -0.005 local terms energy: -143.470730 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -43.957 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: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -536.530932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.530932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.737226 (E_RNA) where: Base-Base interactions energy: -380.998 where: short stacking energy: -147.159 Base-Backbone interact. energy: -0.049 local terms energy: -155.690190 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -518.267424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.267424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.726882 (E_RNA) where: Base-Base interactions energy: -365.671 where: short stacking energy: -141.566 Base-Backbone interact. energy: -0.055 local terms energy: -153.000498 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -46.907 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: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -516.913534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.913534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.450057 (E_RNA) where: Base-Base interactions energy: -368.002 where: short stacking energy: -142.032 Base-Backbone interact. energy: -0.301 local terms energy: -150.060263 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -45.478 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -496.074107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.074107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.664060 (E_RNA) where: Base-Base interactions energy: -350.606 where: short stacking energy: -139.722 Base-Backbone interact. energy: 1.365 local terms energy: -147.423396 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -498.703122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.703122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.999130 (E_RNA) where: Base-Base interactions energy: -357.490 where: short stacking energy: -145.677 Base-Backbone interact. energy: -0.060 local terms energy: -142.449665 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -462.912504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.912504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.831905 (E_RNA) where: Base-Base interactions energy: -326.687 where: short stacking energy: -127.071 Base-Backbone interact. energy: -0.005 local terms energy: -137.139718 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -553.736164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.736164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.031430 (E_RNA) where: Base-Base interactions energy: -386.128 where: short stacking energy: -159.766 Base-Backbone interact. energy: -0.349 local terms energy: -167.554589 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -45.979 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: 351 Temperature: 0.950000 Total energy: -552.484428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.484428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.600176 (E_RNA) where: Base-Base interactions energy: -385.535 where: short stacking energy: -153.149 Base-Backbone interact. energy: -0.003 local terms energy: -167.912451 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.116 (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: 351 Temperature: 1.000000 Total energy: -541.581752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.581752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.486421 (E_RNA) where: Base-Base interactions energy: -382.804 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.002 local terms energy: -159.680967 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -539.324114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.324114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.517177 (E_RNA) where: Base-Base interactions energy: -378.975 where: short stacking energy: -147.510 Base-Backbone interact. energy: -0.005 local terms energy: -160.536926 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -47.599 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: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -521.008822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.008822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.193507 (E_RNA) where: Base-Base interactions energy: -374.538 where: short stacking energy: -145.757 Base-Backbone interact. energy: -0.214 local terms energy: -146.442162 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -45.931 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: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -493.405312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.405312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.028344 (E_RNA) where: Base-Base interactions energy: -361.708 where: short stacking energy: -137.527 Base-Backbone interact. energy: -0.069 local terms energy: -133.954959 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -514.398897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.398897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.756859 (E_RNA) where: Base-Base interactions energy: -364.783 where: short stacking energy: -140.115 Base-Backbone interact. energy: -0.001 local terms energy: -149.972491 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -511.129910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.129910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.569509 (E_RNA) where: Base-Base interactions energy: -353.019 where: short stacking energy: -139.137 Base-Backbone interact. energy: -0.575 local terms energy: -157.975118 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -45.661 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: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -504.497546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.497546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.118757 (E_RNA) where: Base-Base interactions energy: -359.631 where: short stacking energy: -133.785 Base-Backbone interact. energy: -0.241 local terms energy: -145.246546 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -44.252 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: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -452.377042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.377042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.979653 (E_RNA) where: Base-Base interactions energy: -320.019 where: short stacking energy: -117.322 Base-Backbone interact. energy: -0.016 local terms energy: -132.944938 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -43.633 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: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -557.776310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.776310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.524331 (E_RNA) where: Base-Base interactions energy: -390.156 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.002 local terms energy: -168.417469 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -557.355683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.355683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.636409 (E_RNA) where: Base-Base interactions energy: -398.915 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.001 local terms energy: -158.720336 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -48.978 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: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -549.894026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.894026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.150603 (E_RNA) where: Base-Base interactions energy: -391.726 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.006 local terms energy: -158.418748 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -544.587600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.587600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.789701 (E_RNA) where: Base-Base interactions energy: -389.567 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.005 local terms energy: -155.217242 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -49.394 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: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -525.902138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.902138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.130496 (E_RNA) where: Base-Base interactions energy: -376.553 where: short stacking energy: -146.135 Base-Backbone interact. energy: -0.121 local terms energy: -149.456197 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -511.514459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.514459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.104139 (E_RNA) where: Base-Base interactions energy: -362.276 where: short stacking energy: -132.704 Base-Backbone interact. energy: 0.078 local terms energy: -150.755414 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -516.833655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.833655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.264233 (E_RNA) where: Base-Base interactions energy: -381.439 where: short stacking energy: -152.376 Base-Backbone interact. energy: -0.002 local terms energy: -136.602927 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -510.947611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.947611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.889007 (E_RNA) where: Base-Base interactions energy: -374.071 where: short stacking energy: -146.794 Base-Backbone interact. energy: -0.002 local terms energy: -137.991347 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -482.594887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.594887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.640639 (E_RNA) where: Base-Base interactions energy: -342.804 where: short stacking energy: -132.406 Base-Backbone interact. energy: -0.224 local terms energy: -140.612797 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -471.442036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.442036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.423879 (E_RNA) where: Base-Base interactions energy: -339.204 where: short stacking energy: -133.318 Base-Backbone interact. energy: -0.013 local terms energy: -135.628549 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -566.829452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.829452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.832367 (E_RNA) where: Base-Base interactions energy: -392.685 where: short stacking energy: -158.158 Base-Backbone interact. energy: -0.001 local terms energy: -174.466990 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -563.155645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.155645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.516243 (E_RNA) where: Base-Base interactions energy: -398.275 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.005 local terms energy: -165.235908 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -49.511 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: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -548.684973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.684973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.129125 (E_RNA) where: Base-Base interactions energy: -383.285 where: short stacking energy: -153.774 Base-Backbone interact. energy: -0.002 local terms energy: -165.842119 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -50.289 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: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -535.560113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.560113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.106586 (E_RNA) where: Base-Base interactions energy: -385.673 where: short stacking energy: -153.745 Base-Backbone interact. energy: -0.036 local terms energy: -150.397593 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -529.189648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.189648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.333451 (E_RNA) where: Base-Base interactions energy: -373.630 where: short stacking energy: -140.371 Base-Backbone interact. energy: -0.005 local terms energy: -155.698190 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -515.438145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.438145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.468889 (E_RNA) where: Base-Base interactions energy: -367.129 where: short stacking energy: -141.918 Base-Backbone interact. energy: -0.373 local terms energy: -148.967453 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -511.117089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.117089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.555061 (E_RNA) where: Base-Base interactions energy: -373.240 where: short stacking energy: -145.297 Base-Backbone interact. energy: -0.124 local terms energy: -138.541818 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -506.642449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.642449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.182029 (E_RNA) where: Base-Base interactions energy: -361.491 where: short stacking energy: -138.022 Base-Backbone interact. energy: -0.054 local terms energy: -145.637347 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -43.301 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: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -493.617477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.617477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.748119 (E_RNA) where: Base-Base interactions energy: -359.303 where: short stacking energy: -134.910 Base-Backbone interact. energy: -0.008 local terms energy: -134.437792 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -46.220 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: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -476.659147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.659147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.290219 (E_RNA) where: Base-Base interactions energy: -361.803 where: short stacking energy: -140.574 Base-Backbone interact. energy: -0.107 local terms energy: -117.471376 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -10.399 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -560.865640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.865640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.098110 (E_RNA) where: Base-Base interactions energy: -389.134 where: short stacking energy: -155.918 Base-Backbone interact. energy: -0.028 local terms energy: -171.936237 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -556.479050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.479050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.988065 (E_RNA) where: Base-Base interactions energy: -394.542 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.130 local terms energy: -166.372772 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -544.978003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.978003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.132247 (E_RNA) where: Base-Base interactions energy: -389.051 where: short stacking energy: -156.743 Base-Backbone interact. energy: -0.003 local terms energy: -156.078597 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -49.745 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: 354 Temperature: 1.050000 Total energy: -548.399272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.399272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.830348 (E_RNA) where: Base-Base interactions energy: -385.010 where: short stacking energy: -151.756 Base-Backbone interact. energy: -0.001 local terms energy: -163.818972 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -525.067601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.067601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.697302 (E_RNA) where: Base-Base interactions energy: -375.861 where: short stacking energy: -149.105 Base-Backbone interact. energy: -0.001 local terms energy: -149.891420 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.630 (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: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -516.657961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.657961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.977407 (E_RNA) where: Base-Base interactions energy: -366.360 where: short stacking energy: -146.498 Base-Backbone interact. energy: -0.002 local terms energy: -150.615649 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -514.354634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.354634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.988300 (E_RNA) where: Base-Base interactions energy: -370.854 where: short stacking energy: -142.796 Base-Backbone interact. energy: -0.042 local terms energy: -144.092717 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -46.327 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: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -502.527922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.527922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.116614 (E_RNA) where: Base-Base interactions energy: -369.815 where: short stacking energy: -134.345 Base-Backbone interact. energy: -0.002 local terms energy: -133.427876 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -501.895621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.895621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.624079 (E_RNA) where: Base-Base interactions energy: -375.978 where: short stacking energy: -149.375 Base-Backbone interact. energy: -0.158 local terms energy: -126.488400 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -47.474 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: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -483.947235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.947235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.393507 (E_RNA) where: Base-Base interactions energy: -354.037 where: short stacking energy: -137.947 Base-Backbone interact. energy: -0.011 local terms energy: -134.351856 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -564.678458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.678458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.907380 (E_RNA) where: Base-Base interactions energy: -398.158 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.125 local terms energy: -166.624010 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -557.385916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.385916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.444270 (E_RNA) where: Base-Base interactions energy: -392.409 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.576 local terms energy: -164.459973 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -52.112 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: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -529.465417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.465417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.664050 (E_RNA) where: Base-Base interactions energy: -375.090 where: short stacking energy: -144.205 Base-Backbone interact. energy: -0.041 local terms energy: -154.533040 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -46.502 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: 355 Temperature: 1.050000 Total energy: -534.350645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.350645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.630064 (E_RNA) where: Base-Base interactions energy: -385.091 where: short stacking energy: -147.680 Base-Backbone interact. energy: -0.047 local terms energy: -149.492731 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -46.992 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: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -531.292140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.292140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.409522 (E_RNA) where: Base-Base interactions energy: -376.375 where: short stacking energy: -146.344 Base-Backbone interact. energy: -0.002 local terms energy: -155.032420 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -47.746 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: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -498.335817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.335817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.246054 (E_RNA) where: Base-Base interactions energy: -369.448 where: short stacking energy: -133.781 Base-Backbone interact. energy: -0.432 local terms energy: -129.365746 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -38.462 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: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -507.127077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.127077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.438918 (E_RNA) where: Base-Base interactions energy: -363.290 where: short stacking energy: -136.901 Base-Backbone interact. energy: -0.002 local terms energy: -144.147023 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -508.215796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.215796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.552855 (E_RNA) where: Base-Base interactions energy: -366.305 where: short stacking energy: -140.606 Base-Backbone interact. energy: -0.664 local terms energy: -142.283005 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -500.165910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.165910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.691945 (E_RNA) where: Base-Base interactions energy: -366.348 where: short stacking energy: -140.479 Base-Backbone interact. energy: -0.066 local terms energy: -136.375526 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -491.212672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.212672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.600748 (E_RNA) where: Base-Base interactions energy: -347.913 where: short stacking energy: -129.000 Base-Backbone interact. energy: -0.002 local terms energy: -144.113562 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -44.748 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -554.702855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.702855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.585707 (E_RNA) where: Base-Base interactions energy: -393.875 where: short stacking energy: -160.529 Base-Backbone interact. energy: -0.020 local terms energy: -161.690467 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -549.998626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.998626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.402962 (E_RNA) where: Base-Base interactions energy: -392.372 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.265 local terms energy: -158.435431 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -544.607223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.607223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.279538 (E_RNA) where: Base-Base interactions energy: -390.748 where: short stacking energy: -154.097 Base-Backbone interact. energy: -0.003 local terms energy: -154.528095 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -534.670868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.670868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.959167 (E_RNA) where: Base-Base interactions energy: -382.768 where: short stacking energy: -149.190 Base-Backbone interact. energy: -0.053 local terms energy: -152.137945 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -512.524751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.524751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.090340 (E_RNA) where: Base-Base interactions energy: -383.391 where: short stacking energy: -142.993 Base-Backbone interact. energy: 0.323 local terms energy: -130.022425 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -45.574 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: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -521.723676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.723676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.781794 (E_RNA) where: Base-Base interactions energy: -376.899 where: short stacking energy: -148.458 Base-Backbone interact. energy: -0.098 local terms energy: -146.327809 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -516.632410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.632410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.873534 (E_RNA) where: Base-Base interactions energy: -366.098 where: short stacking energy: -146.363 Base-Backbone interact. energy: -0.394 local terms energy: -150.718293 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -498.201188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.201188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.544115 (E_RNA) where: Base-Base interactions energy: -372.706 where: short stacking energy: -138.568 Base-Backbone interact. energy: 0.493 local terms energy: -126.331704 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -480.990839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.990839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.773107 (E_RNA) where: Base-Base interactions energy: -354.234 where: short stacking energy: -138.278 Base-Backbone interact. energy: -0.030 local terms energy: -128.281538 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -11.848 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -472.464238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.464238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.868837 (E_RNA) where: Base-Base interactions energy: -339.059 where: short stacking energy: -125.198 Base-Backbone interact. energy: -0.598 local terms energy: -134.212183 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -559.695609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.695609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.836642 (E_RNA) where: Base-Base interactions energy: -398.942 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.001 local terms energy: -160.893159 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -47.516 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: 357 Temperature: 0.950000 Total energy: -548.379874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.379874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.603952 (E_RNA) where: Base-Base interactions energy: -390.265 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.123 local terms energy: -158.216005 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -47.948 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: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -547.501500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.501500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.728493 (E_RNA) where: Base-Base interactions energy: -392.356 where: short stacking energy: -150.347 Base-Backbone interact. energy: -0.001 local terms energy: -155.371818 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -49.513 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: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -521.261555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.261555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.499514 (E_RNA) where: Base-Base interactions energy: -374.766 where: short stacking energy: -146.392 Base-Backbone interact. energy: 0.335 local terms energy: -147.068384 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -47.436 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: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -533.974481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.974481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.485979 (E_RNA) where: Base-Base interactions energy: -372.137 where: short stacking energy: -148.140 Base-Backbone interact. energy: 0.529 local terms energy: -162.877235 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -50.423 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: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -527.858813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.858813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.299631 (E_RNA) where: Base-Base interactions energy: -372.994 where: short stacking energy: -146.056 Base-Backbone interact. energy: -0.007 local terms energy: -155.298554 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -47.727 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: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -515.147197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.147197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.711553 (E_RNA) where: Base-Base interactions energy: -366.820 where: short stacking energy: -143.875 Base-Backbone interact. energy: -0.001 local terms energy: -148.890579 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -45.312 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: 357 Temperature: 1.250000 Total energy: -501.444165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.444165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.070860 (E_RNA) where: Base-Base interactions energy: -363.976 where: short stacking energy: -143.664 Base-Backbone interact. energy: -0.002 local terms energy: -138.795095 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -482.892530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.892530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.388672 (E_RNA) where: Base-Base interactions energy: -348.406 where: short stacking energy: -131.500 Base-Backbone interact. energy: -0.010 local terms energy: -134.972563 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -42.286 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: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -486.666673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.666673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.796859 (E_RNA) where: Base-Base interactions energy: -347.429 where: short stacking energy: -125.769 Base-Backbone interact. energy: -0.156 local terms energy: -140.212172 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -554.153022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.153022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.401263 (E_RNA) where: Base-Base interactions energy: -400.203 where: short stacking energy: -167.631 Base-Backbone interact. energy: -0.001 local terms energy: -154.197982 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -47.377 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: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -550.386510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.386510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.796671 (E_RNA) where: Base-Base interactions energy: -391.226 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.046 local terms energy: -159.524252 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -540.782190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.782190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.959414 (E_RNA) where: Base-Base interactions energy: -392.893 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.003 local terms energy: -148.063349 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -535.817828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.817828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.294565 (E_RNA) where: Base-Base interactions energy: -389.319 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.032 local terms energy: -146.943683 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -47.012 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: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -529.713485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.713485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.105358 (E_RNA) where: Base-Base interactions energy: -379.409 where: short stacking energy: -144.974 Base-Backbone interact. energy: -0.366 local terms energy: -150.330070 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -48.113 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: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -510.090294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.090294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.722969 (E_RNA) where: Base-Base interactions energy: -372.319 where: short stacking energy: -144.067 Base-Backbone interact. energy: 0.584 local terms energy: -139.563905 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -491.888811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.888811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.599510 (E_RNA) where: Base-Base interactions energy: -356.884 where: short stacking energy: -134.091 Base-Backbone interact. energy: -0.323 local terms energy: -135.393035 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -491.490831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.490831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.836500 (E_RNA) where: Base-Base interactions energy: -355.115 where: short stacking energy: -134.476 Base-Backbone interact. energy: -0.001 local terms energy: -136.720976 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -42.443 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: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -483.716236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.716236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.424205 (E_RNA) where: Base-Base interactions energy: -345.991 where: short stacking energy: -132.775 Base-Backbone interact. energy: -0.046 local terms energy: -138.386616 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -41.959 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: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -494.634125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.634125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.140738 (E_RNA) where: Base-Base interactions energy: -368.841 where: short stacking energy: -140.204 Base-Backbone interact. energy: -0.160 local terms energy: -126.139727 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -46.700 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: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -559.857458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.857458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.101122 (E_RNA) where: Base-Base interactions energy: -389.993 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.007 local terms energy: -170.101173 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -51.604 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: 359 Temperature: 0.950000 Total energy: -552.551455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.551455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.779790 (E_RNA) where: Base-Base interactions energy: -399.101 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.003 local terms energy: -153.675747 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -541.175158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.175158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.406392 (E_RNA) where: Base-Base interactions energy: -390.640 where: short stacking energy: -155.054 Base-Backbone interact. energy: -0.001 local terms energy: -150.765156 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -48.961 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: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -539.299705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.299705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.408856 (E_RNA) where: Base-Base interactions energy: -379.667 where: short stacking energy: -147.539 Base-Backbone interact. energy: -0.000 local terms energy: -160.972288 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -45.643 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -517.071446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.071446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.238671 (E_RNA) where: Base-Base interactions energy: -379.450 where: short stacking energy: -145.326 Base-Backbone interact. energy: -0.004 local terms energy: -137.783965 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -522.618735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.618735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.165076 (E_RNA) where: Base-Base interactions energy: -382.528 where: short stacking energy: -152.342 Base-Backbone interact. energy: -0.011 local terms energy: -140.626532 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -504.524475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.524475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.138875 (E_RNA) where: Base-Base interactions energy: -363.809 where: short stacking energy: -146.641 Base-Backbone interact. energy: -0.037 local terms energy: -141.292425 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -46.584 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: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -491.492504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.492504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.797290 (E_RNA) where: Base-Base interactions energy: -352.361 where: short stacking energy: -140.127 Base-Backbone interact. energy: -0.047 local terms energy: -139.388479 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -41.995 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: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -485.566851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.566851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.901899 (E_RNA) where: Base-Base interactions energy: -348.047 where: short stacking energy: -135.452 Base-Backbone interact. energy: -0.085 local terms energy: -138.336638 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -498.066679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.066679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.378767 (E_RNA) where: Base-Base interactions energy: -360.091 where: short stacking energy: -142.820 Base-Backbone interact. energy: -0.206 local terms energy: -138.292824 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -557.480399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.480399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.819320 (E_RNA) where: Base-Base interactions energy: -391.472 where: short stacking energy: -153.134 Base-Backbone interact. energy: -0.001 local terms energy: -166.346458 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -49.085 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: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -554.350490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.350490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.436679 (E_RNA) where: Base-Base interactions energy: -390.993 where: short stacking energy: -158.927 Base-Backbone interact. energy: -0.575 local terms energy: -162.868162 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -539.934041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.934041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.059875 (E_RNA) where: Base-Base interactions energy: -383.572 where: short stacking energy: -154.147 Base-Backbone interact. energy: -0.002 local terms energy: -156.486173 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -51.929 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: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -532.016634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.016634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.228140 (E_RNA) where: Base-Base interactions energy: -380.735 where: short stacking energy: -144.635 Base-Backbone interact. energy: -0.162 local terms energy: -151.330720 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -49.112 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: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -526.093372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.093372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.647462 (E_RNA) where: Base-Base interactions energy: -372.928 where: short stacking energy: -147.595 Base-Backbone interact. energy: -0.003 local terms energy: -153.879588 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -520.607295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.607295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.889470 (E_RNA) where: Base-Base interactions energy: -377.928 where: short stacking energy: -144.393 Base-Backbone interact. energy: -0.246 local terms energy: -142.715117 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -45.387 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: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -512.445204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.445204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.748855 (E_RNA) where: Base-Base interactions energy: -370.979 where: short stacking energy: -144.696 Base-Backbone interact. energy: -0.291 local terms energy: -141.479229 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -46.148 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: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -509.349526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.349526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.081414 (E_RNA) where: Base-Base interactions energy: -368.198 where: short stacking energy: -137.853 Base-Backbone interact. energy: -0.002 local terms energy: -141.882040 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -502.242666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.242666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.635980 (E_RNA) where: Base-Base interactions energy: -370.221 where: short stacking energy: -144.502 Base-Backbone interact. energy: -0.023 local terms energy: -132.805776 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -432.617680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.617680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.004044 (E_RNA) where: Base-Base interactions energy: -311.486 where: short stacking energy: -112.810 Base-Backbone interact. energy: -0.620 local terms energy: -122.898235 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -555.391651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.391651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.773503 (E_RNA) where: Base-Base interactions energy: -396.421 where: short stacking energy: -157.648 Base-Backbone interact. energy: 1.344 local terms energy: -160.696181 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -49.535 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: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -557.167688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.167688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.404251 (E_RNA) where: Base-Base interactions energy: -390.486 where: short stacking energy: -157.332 Base-Backbone interact. energy: -0.006 local terms energy: -166.989779 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -552.266796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.266796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.640978 (E_RNA) where: Base-Base interactions energy: -392.754 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.003 local terms energy: -159.884239 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -49.208 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: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -534.160848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.160848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.462415 (E_RNA) where: Base-Base interactions energy: -377.938 where: short stacking energy: -141.720 Base-Backbone interact. energy: -0.218 local terms energy: -156.620551 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -542.357330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.357330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.026817 (E_RNA) where: Base-Base interactions energy: -386.451 where: short stacking energy: -159.891 Base-Backbone interact. energy: -0.174 local terms energy: -156.401429 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -50.287 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: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -523.424710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.424710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.942725 (E_RNA) where: Base-Base interactions energy: -375.943 where: short stacking energy: -142.530 Base-Backbone interact. energy: -0.003 local terms energy: -147.996536 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -522.328150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.328150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.609310 (E_RNA) where: Base-Base interactions energy: -371.000 where: short stacking energy: -140.887 Base-Backbone interact. energy: -0.268 local terms energy: -151.340866 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -47.283 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: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -508.561520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.561520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.204844 (E_RNA) where: Base-Base interactions energy: -355.079 where: short stacking energy: -144.622 Base-Backbone interact. energy: -0.826 local terms energy: -153.299718 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -45.882 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: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -505.242554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.242554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.731687 (E_RNA) where: Base-Base interactions energy: -372.695 where: short stacking energy: -142.018 Base-Backbone interact. energy: -0.002 local terms energy: -133.034613 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -44.197 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: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -467.956910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.956910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.127946 (E_RNA) where: Base-Base interactions energy: -346.644 where: short stacking energy: -128.776 Base-Backbone interact. energy: -0.009 local terms energy: -121.475295 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -38.678 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: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -552.555421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.555421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.086630 (E_RNA) where: Base-Base interactions energy: -387.048 where: short stacking energy: -150.242 Base-Backbone interact. energy: -0.001 local terms energy: -166.036995 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -546.232589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.232589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.320783 (E_RNA) where: Base-Base interactions energy: -393.238 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.012 local terms energy: -154.929777 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -531.391276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.391276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.480988 (E_RNA) where: Base-Base interactions energy: -377.879 where: short stacking energy: -146.726 Base-Backbone interact. energy: -0.007 local terms energy: -153.595074 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -46.931 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: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -540.695652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.695652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.975914 (E_RNA) where: Base-Base interactions energy: -381.067 where: short stacking energy: -153.602 Base-Backbone interact. energy: -0.003 local terms energy: -159.905958 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -535.278134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.278134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.728333 (E_RNA) where: Base-Base interactions energy: -375.674 where: short stacking energy: -146.210 Base-Backbone interact. energy: -0.003 local terms energy: -160.051129 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -509.493111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.493111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.093489 (E_RNA) where: Base-Base interactions energy: -371.385 where: short stacking energy: -146.129 Base-Backbone interact. energy: -0.015 local terms energy: -138.702343 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.600 (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: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -515.966418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.966418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.285173 (E_RNA) where: Base-Base interactions energy: -369.621 where: short stacking energy: -145.575 Base-Backbone interact. energy: -0.002 local terms energy: -146.663032 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -50.752 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: 362 Temperature: 1.250000 Total energy: -509.937564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.937564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.167294 (E_RNA) where: Base-Base interactions energy: -359.325 where: short stacking energy: -139.842 Base-Backbone interact. energy: -0.001 local terms energy: -150.841458 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -493.262766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.262766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.857025 (E_RNA) where: Base-Base interactions energy: -369.355 where: short stacking energy: -148.227 Base-Backbone interact. energy: -0.018 local terms energy: -124.483303 where: bonds (distance) C4'-P energy: -10.683 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -500.154464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.154464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.782957 (E_RNA) where: Base-Base interactions energy: -364.122 where: short stacking energy: -144.980 Base-Backbone interact. energy: -0.007 local terms energy: -136.654165 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -47.197 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: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -562.619043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.619043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.776550 (E_RNA) where: Base-Base interactions energy: -399.146 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.128 local terms energy: -163.625569 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -542.304148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.304148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.600784 (E_RNA) where: Base-Base interactions energy: -384.067 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.001 local terms energy: -158.532657 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -543.368488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.368488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.538893 (E_RNA) where: Base-Base interactions energy: -382.565 where: short stacking energy: -152.244 Base-Backbone interact. energy: -0.041 local terms energy: -160.932873 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -545.883761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.883761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.356795 (E_RNA) where: Base-Base interactions energy: -387.310 where: short stacking energy: -148.936 Base-Backbone interact. energy: -0.002 local terms energy: -159.045047 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -524.871343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.871343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.334177 (E_RNA) where: Base-Base interactions energy: -380.827 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.002 local terms energy: -144.504672 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -526.207776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.207776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.877673 (E_RNA) where: Base-Base interactions energy: -377.309 where: short stacking energy: -155.778 Base-Backbone interact. energy: -0.053 local terms energy: -149.514989 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -48.665 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: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -514.921803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.921803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.852968 (E_RNA) where: Base-Base interactions energy: -377.405 where: short stacking energy: -152.445 Base-Backbone interact. energy: -0.064 local terms energy: -138.384484 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -503.969426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.969426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.480391 (E_RNA) where: Base-Base interactions energy: -373.688 where: short stacking energy: -142.894 Base-Backbone interact. energy: -0.002 local terms energy: -130.790217 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -491.171525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.171525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.836276 (E_RNA) where: Base-Base interactions energy: -347.921 where: short stacking energy: -140.501 Base-Backbone interact. energy: -0.072 local terms energy: -143.843555 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -42.604 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: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -489.329786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.329786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.780389 (E_RNA) where: Base-Base interactions energy: -354.974 where: short stacking energy: -137.725 Base-Backbone interact. energy: -0.006 local terms energy: -134.800418 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -553.637367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.637367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.716179 (E_RNA) where: Base-Base interactions energy: -398.377 where: short stacking energy: -153.223 Base-Backbone interact. energy: 0.326 local terms energy: -156.337528 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -551.136042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.136042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.033262 (E_RNA) where: Base-Base interactions energy: -396.025 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.005 local terms energy: -156.647651 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -532.474558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.474558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.920667 (E_RNA) where: Base-Base interactions energy: -373.293 where: short stacking energy: -143.889 Base-Backbone interact. energy: -0.076 local terms energy: -159.907897 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -538.779985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.779985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.913252 (E_RNA) where: Base-Base interactions energy: -382.314 where: short stacking energy: -150.096 Base-Backbone interact. energy: -0.012 local terms energy: -156.588020 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -47.121 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: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -513.194908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.194908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.047342 (E_RNA) where: Base-Base interactions energy: -366.575 where: short stacking energy: -146.731 Base-Backbone interact. energy: -0.002 local terms energy: -147.471165 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -46.738 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: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -516.055899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.055899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.276821 (E_RNA) where: Base-Base interactions energy: -368.971 where: short stacking energy: -139.331 Base-Backbone interact. energy: -0.258 local terms energy: -147.047828 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -44.463 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: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -505.981170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.981170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.591911 (E_RNA) where: Base-Base interactions energy: -368.787 where: short stacking energy: -142.538 Base-Backbone interact. energy: -0.397 local terms energy: -137.407963 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -517.436573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.436573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.836507 (E_RNA) where: Base-Base interactions energy: -370.071 where: short stacking energy: -145.639 Base-Backbone interact. energy: -0.138 local terms energy: -147.627473 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -46.770 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: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -485.945311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.945311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.214349 (E_RNA) where: Base-Base interactions energy: -344.145 where: short stacking energy: -129.670 Base-Backbone interact. energy: 0.445 local terms energy: -143.514645 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -485.347358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.347358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.051694 (E_RNA) where: Base-Base interactions energy: -357.364 where: short stacking energy: -138.049 Base-Backbone interact. energy: -0.133 local terms energy: -130.954650 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.400 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -559.119103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.119103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.179153 (E_RNA) where: Base-Base interactions energy: -394.347 where: short stacking energy: -155.723 Base-Backbone interact. energy: -0.018 local terms energy: -165.042559 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -561.506689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.506689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.741614 (E_RNA) where: Base-Base interactions energy: -403.843 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.011 local terms energy: -157.887343 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -547.789760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.789760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.059373 (E_RNA) where: Base-Base interactions energy: -394.589 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.032 local terms energy: -153.438483 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -46.521 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: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -530.282673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.282673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.526670 (E_RNA) where: Base-Base interactions energy: -387.866 where: short stacking energy: -151.245 Base-Backbone interact. energy: -0.005 local terms energy: -142.655828 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -46.756 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: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -522.583576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.583576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.012216 (E_RNA) where: Base-Base interactions energy: -372.319 where: short stacking energy: -140.116 Base-Backbone interact. energy: -0.018 local terms energy: -150.675754 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -520.367110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.367110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.721387 (E_RNA) where: Base-Base interactions energy: -368.204 where: short stacking energy: -143.233 Base-Backbone interact. energy: -0.050 local terms energy: -152.467378 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -47.498 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: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -501.342964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.342964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.388687 (E_RNA) where: Base-Base interactions energy: -367.237 where: short stacking energy: -140.705 Base-Backbone interact. energy: -0.007 local terms energy: -135.145410 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -42.866 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: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -497.578057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.578057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.464735 (E_RNA) where: Base-Base interactions energy: -365.263 where: short stacking energy: -142.891 Base-Backbone interact. energy: -0.002 local terms energy: -133.199230 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -44.337 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: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -488.928975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.928975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.177932 (E_RNA) where: Base-Base interactions energy: -360.437 where: short stacking energy: -145.072 Base-Backbone interact. energy: -0.009 local terms energy: -128.732203 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -472.986156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.986156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.370163 (E_RNA) where: Base-Base interactions energy: -343.561 where: short stacking energy: -126.622 Base-Backbone interact. energy: -0.021 local terms energy: -129.788435 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -37.915 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: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -562.601031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.601031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.723333 (E_RNA) where: Base-Base interactions energy: -400.521 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.002 local terms energy: -162.200473 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -48.251 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: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -547.329860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.329860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.458605 (E_RNA) where: Base-Base interactions energy: -395.128 where: short stacking energy: -156.975 Base-Backbone interact. energy: -0.166 local terms energy: -154.635004 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.470 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -542.663940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.663940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.768830 (E_RNA) where: Base-Base interactions energy: -390.018 where: short stacking energy: -156.186 Base-Backbone interact. energy: -0.009 local terms energy: -152.742192 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -536.230044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.230044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.532015 (E_RNA) where: Base-Base interactions energy: -384.155 where: short stacking energy: -149.128 Base-Backbone interact. energy: -0.003 local terms energy: -152.374373 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -47.684 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: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -514.790231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.790231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.392631 (E_RNA) where: Base-Base interactions energy: -375.230 where: short stacking energy: -145.890 Base-Backbone interact. energy: -0.011 local terms energy: -142.959695 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.807 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -531.540111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.540111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.094111 (E_RNA) where: Base-Base interactions energy: -377.762 where: short stacking energy: -147.280 Base-Backbone interact. energy: -0.004 local terms energy: -154.328191 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -511.122755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.122755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.957817 (E_RNA) where: Base-Base interactions energy: -368.573 where: short stacking energy: -143.315 Base-Backbone interact. energy: -0.013 local terms energy: -143.714619 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -499.470565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.470565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.752654 (E_RNA) where: Base-Base interactions energy: -359.366 where: short stacking energy: -138.972 Base-Backbone interact. energy: -0.696 local terms energy: -139.690757 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -45.369 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: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -498.618537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.618537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.135856 (E_RNA) where: Base-Base interactions energy: -363.705 where: short stacking energy: -143.280 Base-Backbone interact. energy: -0.003 local terms energy: -135.427423 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -46.576 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: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -496.593356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.593356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.039325 (E_RNA) where: Base-Base interactions energy: -353.665 where: short stacking energy: -138.610 Base-Backbone interact. energy: -0.173 local terms energy: -144.299723 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -550.597690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.597690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.827159 (E_RNA) where: Base-Base interactions energy: -385.439 where: short stacking energy: -152.473 Base-Backbone interact. energy: -0.041 local terms energy: -165.917795 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -556.406000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.406000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.627097 (E_RNA) where: Base-Base interactions energy: -393.116 where: short stacking energy: -154.221 Base-Backbone interact. energy: -0.000 local terms energy: -163.817355 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -540.119835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.119835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.556538 (E_RNA) where: Base-Base interactions energy: -390.500 where: short stacking energy: -155.448 Base-Backbone interact. energy: -0.000 local terms energy: -150.151023 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -540.672651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.672651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.969608 (E_RNA) where: Base-Base interactions energy: -382.388 where: short stacking energy: -156.976 Base-Backbone interact. energy: -0.009 local terms energy: -158.571830 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -47.177 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: 367 Temperature: 1.100000 Total energy: -519.248404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.248404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.558203 (E_RNA) where: Base-Base interactions energy: -370.694 where: short stacking energy: -140.236 Base-Backbone interact. energy: -0.030 local terms energy: -148.834097 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -46.128 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: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -524.775841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.775841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.288416 (E_RNA) where: Base-Base interactions energy: -370.725 where: short stacking energy: -143.968 Base-Backbone interact. energy: -0.003 local terms energy: -154.560470 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -515.285385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.285385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.650301 (E_RNA) where: Base-Base interactions energy: -361.514 where: short stacking energy: -140.444 Base-Backbone interact. energy: -0.287 local terms energy: -154.849481 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -507.917660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.917660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.430256 (E_RNA) where: Base-Base interactions energy: -368.763 where: short stacking energy: -145.607 Base-Backbone interact. energy: -0.105 local terms energy: -139.562056 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -44.831 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: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -485.829970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.829970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.723710 (E_RNA) where: Base-Base interactions energy: -351.462 where: short stacking energy: -133.535 Base-Backbone interact. energy: -0.151 local terms energy: -135.110920 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -43.227 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: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -478.302668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.302668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.511312 (E_RNA) where: Base-Base interactions energy: -353.574 where: short stacking energy: -145.726 Base-Backbone interact. energy: -0.393 local terms energy: -126.070539 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -552.406132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.406132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.914279 (E_RNA) where: Base-Base interactions energy: -391.324 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.030 local terms energy: -162.627666 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -548.392318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.392318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.758021 (E_RNA) where: Base-Base interactions energy: -389.899 where: short stacking energy: -156.573 Base-Backbone interact. energy: -0.009 local terms energy: -158.858462 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -541.676647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.676647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.138533 (E_RNA) where: Base-Base interactions energy: -388.923 where: short stacking energy: -151.583 Base-Backbone interact. energy: -0.002 local terms energy: -154.650772 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -540.791495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.791495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.043382 (E_RNA) where: Base-Base interactions energy: -394.121 where: short stacking energy: -148.888 Base-Backbone interact. energy: -0.072 local terms energy: -149.009847 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -529.543027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.543027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.588785 (E_RNA) where: Base-Base interactions energy: -380.523 where: short stacking energy: -150.379 Base-Backbone interact. energy: -0.070 local terms energy: -148.995747 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -47.942 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: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -512.430236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.430236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.614440 (E_RNA) where: Base-Base interactions energy: -371.540 where: short stacking energy: -152.000 Base-Backbone interact. energy: -0.026 local terms energy: -141.140502 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -523.108145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.108145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.607004 (E_RNA) where: Base-Base interactions energy: -379.103 where: short stacking energy: -150.982 Base-Backbone interact. energy: -0.008 local terms energy: -145.663693 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -500.440749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.440749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.797246 (E_RNA) where: Base-Base interactions energy: -364.675 where: short stacking energy: -141.814 Base-Backbone interact. energy: -0.001 local terms energy: -137.008863 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -507.180950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.180950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.636536 (E_RNA) where: Base-Base interactions energy: -345.109 where: short stacking energy: -140.310 Base-Backbone interact. energy: -0.020 local terms energy: -162.508103 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -45.859 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: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -507.010017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.010017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.682493 (E_RNA) where: Base-Base interactions energy: -366.488 where: short stacking energy: -143.375 Base-Backbone interact. energy: -0.007 local terms energy: -141.187533 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -561.710427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.710427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.095046 (E_RNA) where: Base-Base interactions energy: -398.153 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.013 local terms energy: -164.396539 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -560.730079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.730079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.031761 (E_RNA) where: Base-Base interactions energy: -394.162 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.007 local terms energy: -166.862983 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -49.845 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: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -557.383961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.383961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.861342 (E_RNA) where: Base-Base interactions energy: -392.071 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.179 local terms energy: -165.659866 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -533.152954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.152954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.605288 (E_RNA) where: Base-Base interactions energy: -384.076 where: short stacking energy: -150.365 Base-Backbone interact. energy: -0.287 local terms energy: -149.241975 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -46.525 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: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -540.202186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.202186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.462646 (E_RNA) where: Base-Base interactions energy: -384.448 where: short stacking energy: -146.808 Base-Backbone interact. energy: -0.001 local terms energy: -157.086183 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -513.434990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.434990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.062379 (E_RNA) where: Base-Base interactions energy: -366.754 where: short stacking energy: -143.288 Base-Backbone interact. energy: -0.043 local terms energy: -147.265364 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -45.485 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: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -513.014520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.014520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.163878 (E_RNA) where: Base-Base interactions energy: -366.009 where: short stacking energy: -140.605 Base-Backbone interact. energy: -0.294 local terms energy: -146.860794 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -43.979 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: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -511.651811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.651811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.116244 (E_RNA) where: Base-Base interactions energy: -359.926 where: short stacking energy: -144.872 Base-Backbone interact. energy: -0.022 local terms energy: -152.167948 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -49.547 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: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -490.975201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.975201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.592099 (E_RNA) where: Base-Base interactions energy: -350.057 where: short stacking energy: -134.066 Base-Backbone interact. energy: -0.005 local terms energy: -141.607001 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -484.287639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.287639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.466230 (E_RNA) where: Base-Base interactions energy: -355.754 where: short stacking energy: -127.889 Base-Backbone interact. energy: 0.016 local terms energy: -128.727919 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -40.038 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: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -559.562345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.562345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.725129 (E_RNA) where: Base-Base interactions energy: -401.966 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.001 local terms energy: -158.107071 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -551.314942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.314942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.575121 (E_RNA) where: Base-Base interactions energy: -393.290 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.001 local terms energy: -158.317484 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -548.843319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.843319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.300696 (E_RNA) where: Base-Base interactions energy: -386.706 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.001 local terms energy: -162.593210 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -524.557276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.557276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.704858 (E_RNA) where: Base-Base interactions energy: -377.892 where: short stacking energy: -145.051 Base-Backbone interact. energy: -0.111 local terms energy: -146.701609 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -48.388 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: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -531.478118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.478118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.706227 (E_RNA) where: Base-Base interactions energy: -375.687 where: short stacking energy: -138.526 Base-Backbone interact. energy: 0.382 local terms energy: -156.401944 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -46.964 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: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -525.621621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.621621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.008518 (E_RNA) where: Base-Base interactions energy: -376.872 where: short stacking energy: -148.987 Base-Backbone interact. energy: -0.095 local terms energy: -152.458080 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.417 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -513.900413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.900413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.493730 (E_RNA) where: Base-Base interactions energy: -361.724 where: short stacking energy: -142.097 Base-Backbone interact. energy: -0.304 local terms energy: -152.465215 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -499.859766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.859766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.346861 (E_RNA) where: Base-Base interactions energy: -363.051 where: short stacking energy: -148.043 Base-Backbone interact. energy: -0.002 local terms energy: -137.294210 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -491.451312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.451312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.741567 (E_RNA) where: Base-Base interactions energy: -365.977 where: short stacking energy: -141.386 Base-Backbone interact. energy: -0.002 local terms energy: -125.978801 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -463.891889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.891889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.033640 (E_RNA) where: Base-Base interactions energy: -331.260 where: short stacking energy: -125.322 Base-Backbone interact. energy: -0.051 local terms energy: -133.723424 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -39.086 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: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -555.148243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.148243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.645454 (E_RNA) where: Base-Base interactions energy: -392.617 where: short stacking energy: -152.052 Base-Backbone interact. energy: 0.660 local terms energy: -163.688995 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -47.330 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: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -551.626316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.626316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.832256 (E_RNA) where: Base-Base interactions energy: -393.773 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.002 local terms energy: -158.223939 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -538.090529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.090529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.626061 (E_RNA) where: Base-Base interactions energy: -378.841 where: short stacking energy: -152.935 Base-Backbone interact. energy: -0.004 local terms energy: -161.403574 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -538.856909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.856909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.285139 (E_RNA) where: Base-Base interactions energy: -379.693 where: short stacking energy: -153.727 Base-Backbone interact. energy: 0.255 local terms energy: -159.847078 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -49.807 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: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -522.232148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.232148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.568335 (E_RNA) where: Base-Base interactions energy: -372.401 where: short stacking energy: -142.569 Base-Backbone interact. energy: -0.096 local terms energy: -150.071133 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -518.968257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.968257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.248041 (E_RNA) where: Base-Base interactions energy: -375.992 where: short stacking energy: -144.056 Base-Backbone interact. energy: -0.012 local terms energy: -143.408742 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -519.711142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.711142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.862872 (E_RNA) where: Base-Base interactions energy: -361.738 where: short stacking energy: -136.117 Base-Backbone interact. energy: -0.003 local terms energy: -158.472058 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -481.175984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.175984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.233249 (E_RNA) where: Base-Base interactions energy: -359.534 where: short stacking energy: -134.758 Base-Backbone interact. energy: -0.027 local terms energy: -126.762978 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -487.723097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.723097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.755610 (E_RNA) where: Base-Base interactions energy: -353.622 where: short stacking energy: -133.750 Base-Backbone interact. energy: -0.057 local terms energy: -135.076499 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -470.841011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.841011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.540581 (E_RNA) where: Base-Base interactions energy: -350.799 where: short stacking energy: -125.915 Base-Backbone interact. energy: -0.138 local terms energy: -120.603517 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -39.828 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: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -557.883999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.883999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.109185 (E_RNA) where: Base-Base interactions energy: -398.678 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.609 local terms energy: -158.822165 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -48.487 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: 372 Temperature: 0.950000 Total energy: -553.854872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.854872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.363568 (E_RNA) where: Base-Base interactions energy: -391.324 where: short stacking energy: -154.673 Base-Backbone interact. energy: -0.008 local terms energy: -163.512718 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -551.756656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.756656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.203461 (E_RNA) where: Base-Base interactions energy: -387.656 where: short stacking energy: -153.102 Base-Backbone interact. energy: -0.051 local terms energy: -164.500378 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -541.227651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.227651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.850641 (E_RNA) where: Base-Base interactions energy: -381.812 where: short stacking energy: -151.467 Base-Backbone interact. energy: -0.002 local terms energy: -160.659839 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -528.701954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.701954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.766838 (E_RNA) where: Base-Base interactions energy: -379.253 where: short stacking energy: -149.012 Base-Backbone interact. energy: -0.208 local terms energy: -149.306163 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -45.808 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: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -515.863994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.863994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.109975 (E_RNA) where: Base-Base interactions energy: -375.197 where: short stacking energy: -151.394 Base-Backbone interact. energy: -0.276 local terms energy: -140.636978 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -48.527 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: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -507.057902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.057902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.803726 (E_RNA) where: Base-Base interactions energy: -371.957 where: short stacking energy: -142.132 Base-Backbone interact. energy: -0.283 local terms energy: -135.805644 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -500.801601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.801601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.707376 (E_RNA) where: Base-Base interactions energy: -363.073 where: short stacking energy: -142.732 Base-Backbone interact. energy: 0.189 local terms energy: -138.823138 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -497.880111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.880111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.166864 (E_RNA) where: Base-Base interactions energy: -344.913 where: short stacking energy: -133.141 Base-Backbone interact. energy: -0.178 local terms energy: -153.076123 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -471.071725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.071725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.269423 (E_RNA) where: Base-Base interactions energy: -343.999 where: short stacking energy: -133.789 Base-Backbone interact. energy: -0.014 local terms energy: -128.256965 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -44.904 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: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -559.981497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.981497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.012004 (E_RNA) where: Base-Base interactions energy: -394.837 where: short stacking energy: -156.456 Base-Backbone interact. energy: -0.001 local terms energy: -165.173611 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -546.948547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.948547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.172591 (E_RNA) where: Base-Base interactions energy: -385.846 where: short stacking energy: -154.728 Base-Backbone interact. energy: -0.019 local terms energy: -162.470181 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -536.233031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.233031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.286645 (E_RNA) where: Base-Base interactions energy: -379.478 where: short stacking energy: -148.460 Base-Backbone interact. energy: -0.004 local terms energy: -156.879274 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -540.126998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.126998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.251761 (E_RNA) where: Base-Base interactions energy: -381.248 where: short stacking energy: -148.400 Base-Backbone interact. energy: -0.161 local terms energy: -159.588017 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -535.968392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.968392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.274241 (E_RNA) where: Base-Base interactions energy: -385.384 where: short stacking energy: -155.220 Base-Backbone interact. energy: -0.001 local terms energy: -151.429899 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -513.426295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.426295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.058713 (E_RNA) where: Base-Base interactions energy: -374.126 where: short stacking energy: -144.969 Base-Backbone interact. energy: -0.003 local terms energy: -140.189050 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -502.597821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.597821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.399524 (E_RNA) where: Base-Base interactions energy: -364.624 where: short stacking energy: -143.502 Base-Backbone interact. energy: -0.092 local terms energy: -138.683643 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -42.931 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: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -492.708517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.708517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.677304 (E_RNA) where: Base-Base interactions energy: -353.139 where: short stacking energy: -145.366 Base-Backbone interact. energy: -0.098 local terms energy: -140.644366 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -493.710572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.710572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.848729 (E_RNA) where: Base-Base interactions energy: -349.616 where: short stacking energy: -132.514 Base-Backbone interact. energy: -0.000 local terms energy: -145.232199 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -487.334229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.334229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.784457 (E_RNA) where: Base-Base interactions energy: -351.768 where: short stacking energy: -135.706 Base-Backbone interact. energy: -0.004 local terms energy: -136.013413 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -45.810 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: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -561.763783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.763783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.995803 (E_RNA) where: Base-Base interactions energy: -399.190 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.158 local terms energy: -162.648751 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -560.226501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.226501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.721026 (E_RNA) where: Base-Base interactions energy: -392.765 where: short stacking energy: -158.518 Base-Backbone interact. energy: 0.858 local terms energy: -169.747348 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -531.670813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.670813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.919650 (E_RNA) where: Base-Base interactions energy: -379.987 where: short stacking energy: -150.124 Base-Backbone interact. energy: -0.413 local terms energy: -152.044112 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -20.488 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: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -534.120426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.120426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.343848 (E_RNA) where: Base-Base interactions energy: -386.368 where: short stacking energy: -150.814 Base-Backbone interact. energy: -0.002 local terms energy: -147.973535 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -47.334 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: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -530.446735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.446735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.884560 (E_RNA) where: Base-Base interactions energy: -384.483 where: short stacking energy: -148.702 Base-Backbone interact. energy: -0.134 local terms energy: -146.267485 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -527.040912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.040912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.642604 (E_RNA) where: Base-Base interactions energy: -379.273 where: short stacking energy: -148.876 Base-Backbone interact. energy: -0.024 local terms energy: -149.289599 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -517.598822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.598822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.783388 (E_RNA) where: Base-Base interactions energy: -365.640 where: short stacking energy: -142.916 Base-Backbone interact. energy: -0.001 local terms energy: -152.142274 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -47.965 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: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -487.539858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.539858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.042908 (E_RNA) where: Base-Base interactions energy: -341.806 where: short stacking energy: -132.029 Base-Backbone interact. energy: -0.012 local terms energy: -147.224306 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -483.613095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.613095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.852339 (E_RNA) where: Base-Base interactions energy: -351.442 where: short stacking energy: -139.657 Base-Backbone interact. energy: -0.070 local terms energy: -133.340079 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -459.686567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.686567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.907084 (E_RNA) where: Base-Base interactions energy: -335.742 where: short stacking energy: -127.730 Base-Backbone interact. energy: -0.352 local terms energy: -124.813283 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -556.772298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.772298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.949504 (E_RNA) where: Base-Base interactions energy: -389.100 where: short stacking energy: -154.159 Base-Backbone interact. energy: -0.175 local terms energy: -167.675145 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -552.064579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.064579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.243817 (E_RNA) where: Base-Base interactions energy: -385.845 where: short stacking energy: -153.659 Base-Backbone interact. energy: -0.007 local terms energy: -166.392627 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -50.333 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: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -531.804288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.804288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.063779 (E_RNA) where: Base-Base interactions energy: -376.768 where: short stacking energy: -151.621 Base-Backbone interact. energy: -0.007 local terms energy: -158.949422 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.661 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -542.550871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.550871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.036728 (E_RNA) where: Base-Base interactions energy: -380.640 where: short stacking energy: -152.279 Base-Backbone interact. energy: -0.630 local terms energy: -162.008687 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -536.350638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.350638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.634403 (E_RNA) where: Base-Base interactions energy: -382.567 where: short stacking energy: -148.817 Base-Backbone interact. energy: -0.279 local terms energy: -154.105004 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -528.620816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.620816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.107994 (E_RNA) where: Base-Base interactions energy: -386.958 where: short stacking energy: -155.079 Base-Backbone interact. energy: -0.245 local terms energy: -141.904396 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -44.912 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: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -509.343636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.343636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.563889 (E_RNA) where: Base-Base interactions energy: -368.000 where: short stacking energy: -143.886 Base-Backbone interact. energy: -0.363 local terms energy: -142.250744 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -490.438067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.438067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.107010 (E_RNA) where: Base-Base interactions energy: -352.793 where: short stacking energy: -138.730 Base-Backbone interact. energy: -0.003 local terms energy: -138.310954 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -12.168 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -44.782 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: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -498.064637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.064637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.383814 (E_RNA) where: Base-Base interactions energy: -369.112 where: short stacking energy: -140.164 Base-Backbone interact. energy: -0.018 local terms energy: -129.253938 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -44.029 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: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -452.692642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.692642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.021498 (E_RNA) where: Base-Base interactions energy: -328.234 where: short stacking energy: -130.076 Base-Backbone interact. energy: 0.178 local terms energy: -128.965642 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -559.215291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.215291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.504463 (E_RNA) where: Base-Base interactions energy: -389.870 where: short stacking energy: -153.355 Base-Backbone interact. energy: -0.006 local terms energy: -169.628042 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -49.609 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: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -559.613877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.613877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.123531 (E_RNA) where: Base-Base interactions energy: -388.775 where: short stacking energy: -155.781 Base-Backbone interact. energy: -0.122 local terms energy: -171.225933 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -533.855906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.855906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.961027 (E_RNA) where: Base-Base interactions energy: -378.671 where: short stacking energy: -149.428 Base-Backbone interact. energy: -0.094 local terms energy: -155.196197 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -518.348434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.348434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.849223 (E_RNA) where: Base-Base interactions energy: -375.202 where: short stacking energy: -146.616 Base-Backbone interact. energy: -0.047 local terms energy: -143.599671 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -49.193 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: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -525.252801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.252801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.400009 (E_RNA) where: Base-Base interactions energy: -386.297 where: short stacking energy: -152.991 Base-Backbone interact. energy: -0.037 local terms energy: -139.734956 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -517.335125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.335125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.509163 (E_RNA) where: Base-Base interactions energy: -370.511 where: short stacking energy: -141.380 Base-Backbone interact. energy: -0.001 local terms energy: -146.997743 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -517.612892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.612892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.961680 (E_RNA) where: Base-Base interactions energy: -373.900 where: short stacking energy: -143.485 Base-Backbone interact. energy: -0.001 local terms energy: -144.060842 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -503.473397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.473397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.078951 (E_RNA) where: Base-Base interactions energy: -364.420 where: short stacking energy: -143.720 Base-Backbone interact. energy: -0.126 local terms energy: -139.532349 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -45.034 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: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -474.734951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.734951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.952646 (E_RNA) where: Base-Base interactions energy: -337.839 where: short stacking energy: -132.800 Base-Backbone interact. energy: -0.016 local terms energy: -137.097561 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -40.031 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: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -476.835802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.835802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.426376 (E_RNA) where: Base-Base interactions energy: -347.514 where: short stacking energy: -130.126 Base-Backbone interact. energy: -0.088 local terms energy: -131.809108 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -559.094641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.094641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.338473 (E_RNA) where: Base-Base interactions energy: -397.834 where: short stacking energy: -160.596 Base-Backbone interact. energy: -0.006 local terms energy: -161.498518 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -48.496 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: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -551.187079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.187079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.355601 (E_RNA) where: Base-Base interactions energy: -386.924 where: short stacking energy: -153.822 Base-Backbone interact. energy: -0.002 local terms energy: -164.429464 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -49.810 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: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -534.207211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.207211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.355692 (E_RNA) where: Base-Base interactions energy: -384.231 where: short stacking energy: -150.824 Base-Backbone interact. energy: -0.026 local terms energy: -150.098409 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -45.971 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: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -531.755080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.755080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.899513 (E_RNA) where: Base-Base interactions energy: -378.902 where: short stacking energy: -147.544 Base-Backbone interact. energy: -0.022 local terms energy: -152.975194 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -46.621 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: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -524.933781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.933781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.555957 (E_RNA) where: Base-Base interactions energy: -381.680 where: short stacking energy: -147.102 Base-Backbone interact. energy: -0.010 local terms energy: -143.866341 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -48.244 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: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -521.765472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.765472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.245543 (E_RNA) where: Base-Base interactions energy: -381.086 where: short stacking energy: -161.276 Base-Backbone interact. energy: -0.002 local terms energy: -142.144553 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -517.320361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.320361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.701768 (E_RNA) where: Base-Base interactions energy: -371.749 where: short stacking energy: -143.127 Base-Backbone interact. energy: -0.043 local terms energy: -145.909601 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -498.970789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.970789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.500303 (E_RNA) where: Base-Base interactions energy: -362.231 where: short stacking energy: -133.122 Base-Backbone interact. energy: -0.199 local terms energy: -137.069897 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -513.837251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.837251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.031484 (E_RNA) where: Base-Base interactions energy: -365.537 where: short stacking energy: -138.372 Base-Backbone interact. energy: -0.002 local terms energy: -148.492110 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -44.029 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: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -470.633638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.633638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.928595 (E_RNA) where: Base-Base interactions energy: -323.899 where: short stacking energy: -126.263 Base-Backbone interact. energy: -0.007 local terms energy: -149.022385 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -564.754762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.754762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.056030 (E_RNA) where: Base-Base interactions energy: -398.374 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.175 local terms energy: -167.072451 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -535.341071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.341071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.575660 (E_RNA) where: Base-Base interactions energy: -382.661 where: short stacking energy: -149.942 Base-Backbone interact. energy: -0.282 local terms energy: -152.632262 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -535.875432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.875432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.193626 (E_RNA) where: Base-Base interactions energy: -380.962 where: short stacking energy: -150.212 Base-Backbone interact. energy: -0.019 local terms energy: -156.755743 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -538.800303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.800303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.054672 (E_RNA) where: Base-Base interactions energy: -389.242 where: short stacking energy: -154.278 Base-Backbone interact. energy: -0.000 local terms energy: -150.614906 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -526.907641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.907641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.095911 (E_RNA) where: Base-Base interactions energy: -382.807 where: short stacking energy: -144.481 Base-Backbone interact. energy: -0.001 local terms energy: -144.575008 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -506.109968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.109968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.827247 (E_RNA) where: Base-Base interactions energy: -364.205 where: short stacking energy: -141.020 Base-Backbone interact. energy: -0.285 local terms energy: -142.337423 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -508.182566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.182566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.374843 (E_RNA) where: Base-Base interactions energy: -368.852 where: short stacking energy: -147.653 Base-Backbone interact. energy: -0.029 local terms energy: -139.494046 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -515.559341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.559341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.077904 (E_RNA) where: Base-Base interactions energy: -369.656 where: short stacking energy: -148.831 Base-Backbone interact. energy: -0.090 local terms energy: -148.862783 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.531 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -506.584158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.584158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.877745 (E_RNA) where: Base-Base interactions energy: -361.408 where: short stacking energy: -146.105 Base-Backbone interact. energy: -0.213 local terms energy: -145.256158 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -44.862 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: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -464.380042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.380042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.378611 (E_RNA) where: Base-Base interactions energy: -328.876 where: short stacking energy: -128.485 Base-Backbone interact. energy: -0.783 local terms energy: -135.718786 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -43.392 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: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -561.369459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.369459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.277594 (E_RNA) where: Base-Base interactions energy: -386.697 where: short stacking energy: -152.075 Base-Backbone interact. energy: -0.160 local terms energy: -175.556138 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -556.743638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.743638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.211083 (E_RNA) where: Base-Base interactions energy: -401.272 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.002 local terms energy: -155.937662 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -546.820463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.820463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.175145 (E_RNA) where: Base-Base interactions energy: -388.880 where: short stacking energy: -155.368 Base-Backbone interact. energy: -0.027 local terms energy: -158.268864 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -52.201 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: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -536.948932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.948932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.460705 (E_RNA) where: Base-Base interactions energy: -381.814 where: short stacking energy: -147.218 Base-Backbone interact. energy: -0.001 local terms energy: -155.645512 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -52.402 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: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -529.346421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.346421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.659626 (E_RNA) where: Base-Base interactions energy: -385.526 where: short stacking energy: -149.214 Base-Backbone interact. energy: -0.024 local terms energy: -145.376712 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -519.557776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.557776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.775934 (E_RNA) where: Base-Base interactions energy: -369.261 where: short stacking energy: -140.885 Base-Backbone interact. energy: -0.100 local terms energy: -150.414392 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -45.891 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: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -515.315173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.315173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.449658 (E_RNA) where: Base-Base interactions energy: -376.500 where: short stacking energy: -147.117 Base-Backbone interact. energy: -0.001 local terms energy: -138.948697 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -48.224 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: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -509.829639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.829639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.660675 (E_RNA) where: Base-Base interactions energy: -358.159 where: short stacking energy: -136.666 Base-Backbone interact. energy: -0.642 local terms energy: -151.860316 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -43.946 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: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -485.405420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.405420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.024934 (E_RNA) where: Base-Base interactions energy: -350.450 where: short stacking energy: -135.856 Base-Backbone interact. energy: 0.456 local terms energy: -136.031609 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -455.547844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.547844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.460293 (E_RNA) where: Base-Base interactions energy: -326.081 where: short stacking energy: -119.341 Base-Backbone interact. energy: -0.093 local terms energy: -133.994299 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.708 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -552.303421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.303421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.452013 (E_RNA) where: Base-Base interactions energy: -385.900 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.161 local terms energy: -166.391400 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -49.251 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: 380 Temperature: 0.950000 Total energy: -545.776760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.776760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.951365 (E_RNA) where: Base-Base interactions energy: -386.055 where: short stacking energy: -150.344 Base-Backbone interact. energy: -0.016 local terms energy: -159.880727 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -48.224 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: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -542.829063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.829063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.506083 (E_RNA) where: Base-Base interactions energy: -390.824 where: short stacking energy: -156.737 Base-Backbone interact. energy: -0.185 local terms energy: -153.054680 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -537.825161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.825161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.127348 (E_RNA) where: Base-Base interactions energy: -382.901 where: short stacking energy: -152.572 Base-Backbone interact. energy: -0.003 local terms energy: -155.223407 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -48.691 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: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -508.817170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.817170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.138090 (E_RNA) where: Base-Base interactions energy: -367.906 where: short stacking energy: -142.914 Base-Backbone interact. energy: -0.002 local terms energy: -141.230189 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -45.332 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: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -516.864662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.864662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.193593 (E_RNA) where: Base-Base interactions energy: -366.281 where: short stacking energy: -142.414 Base-Backbone interact. energy: -0.118 local terms energy: -152.349506 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -518.741800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.741800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.271712 (E_RNA) where: Base-Base interactions energy: -362.714 where: short stacking energy: -137.333 Base-Backbone interact. energy: -0.006 local terms energy: -156.552060 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -496.496902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.496902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.829036 (E_RNA) where: Base-Base interactions energy: -359.176 where: short stacking energy: -140.914 Base-Backbone interact. energy: -0.021 local terms energy: -137.631658 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -462.040905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.040905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.643469 (E_RNA) where: Base-Base interactions energy: -336.511 where: short stacking energy: -129.307 Base-Backbone interact. energy: 0.152 local terms energy: -126.284453 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -43.017 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: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -485.653641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.653641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.929506 (E_RNA) where: Base-Base interactions energy: -356.246 where: short stacking energy: -127.822 Base-Backbone interact. energy: 0.748 local terms energy: -131.023121 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -553.442765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.442765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.689858 (E_RNA) where: Base-Base interactions energy: -389.595 where: short stacking energy: -152.049 Base-Backbone interact. energy: -0.002 local terms energy: -164.092455 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -547.793533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.793533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.527316 (E_RNA) where: Base-Base interactions energy: -384.156 where: short stacking energy: -154.417 Base-Backbone interact. energy: -0.043 local terms energy: -164.327524 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -547.007975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.007975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.156465 (E_RNA) where: Base-Base interactions energy: -378.674 where: short stacking energy: -152.222 Base-Backbone interact. energy: -0.001 local terms energy: -168.481760 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -49.760 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: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -532.362602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.362602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.639331 (E_RNA) where: Base-Base interactions energy: -372.273 where: short stacking energy: -147.224 Base-Backbone interact. energy: -0.065 local terms energy: -160.301012 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -520.861386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.861386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.739469 (E_RNA) where: Base-Base interactions energy: -369.076 where: short stacking energy: -148.092 Base-Backbone interact. energy: -0.309 local terms energy: -152.354439 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -47.306 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: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -521.228012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.228012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.408353 (E_RNA) where: Base-Base interactions energy: -368.575 where: short stacking energy: -147.427 Base-Backbone interact. energy: -0.002 local terms energy: -152.831157 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -509.178468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.178468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.466015 (E_RNA) where: Base-Base interactions energy: -367.652 where: short stacking energy: -143.562 Base-Backbone interact. energy: -0.557 local terms energy: -142.340134 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -490.129004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.129004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.364977 (E_RNA) where: Base-Base interactions energy: -355.511 where: short stacking energy: -134.943 Base-Backbone interact. energy: -0.004 local terms energy: -134.850053 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -457.737517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.737517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.663638 (E_RNA) where: Base-Base interactions energy: -339.196 where: short stacking energy: -126.522 Base-Backbone interact. energy: 5.696 local terms energy: -125.163231 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -40.000 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: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -487.767517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.767517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.327122 (E_RNA) where: Base-Base interactions energy: -358.051 where: short stacking energy: -136.064 Base-Backbone interact. energy: -0.006 local terms energy: -130.270063 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -43.737 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: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -559.472827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.472827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.803239 (E_RNA) where: Base-Base interactions energy: -389.239 where: short stacking energy: -154.828 Base-Backbone interact. energy: -0.041 local terms energy: -170.522913 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -547.622526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.622526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.854594 (E_RNA) where: Base-Base interactions energy: -392.868 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.007 local terms energy: -154.979251 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -46.811 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: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -556.007398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.007398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.382195 (E_RNA) where: Base-Base interactions energy: -393.930 where: short stacking energy: -160.385 Base-Backbone interact. energy: -0.043 local terms energy: -162.409611 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -47.507 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: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -531.594613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.594613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.993793 (E_RNA) where: Base-Base interactions energy: -376.619 where: short stacking energy: -148.360 Base-Backbone interact. energy: -0.006 local terms energy: -155.369126 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -47.988 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: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -521.288793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.288793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.490209 (E_RNA) where: Base-Base interactions energy: -379.651 where: short stacking energy: -147.895 Base-Backbone interact. energy: -0.219 local terms energy: -141.619823 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -529.900816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.900816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.212100 (E_RNA) where: Base-Base interactions energy: -377.303 where: short stacking energy: -148.933 Base-Backbone interact. energy: -0.008 local terms energy: -152.900583 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -49.468 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: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -507.767776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.767776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.376409 (E_RNA) where: Base-Base interactions energy: -365.491 where: short stacking energy: -149.585 Base-Backbone interact. energy: -0.014 local terms energy: -143.211508 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -493.667233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.667233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.096763 (E_RNA) where: Base-Base interactions energy: -356.226 where: short stacking energy: -140.455 Base-Backbone interact. energy: -0.041 local terms energy: -137.830022 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -45.841 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: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -501.939450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.939450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.212884 (E_RNA) where: Base-Base interactions energy: -365.201 where: short stacking energy: -139.435 Base-Backbone interact. energy: -0.012 local terms energy: -137.000602 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -11.748 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -452.007984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.007984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.635016 (E_RNA) where: Base-Base interactions energy: -325.045 where: short stacking energy: -121.127 Base-Backbone interact. energy: -0.051 local terms energy: -130.362902 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.825 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -554.529369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.529369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.715633 (E_RNA) where: Base-Base interactions energy: -397.583 where: short stacking energy: -158.034 Base-Backbone interact. energy: -0.130 local terms energy: -157.118552 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -557.975414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.975414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.325912 (E_RNA) where: Base-Base interactions energy: -399.272 where: short stacking energy: -156.613 Base-Backbone interact. energy: -0.002 local terms energy: -159.052460 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -550.230283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.230283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.686086 (E_RNA) where: Base-Base interactions energy: -386.097 where: short stacking energy: -154.068 Base-Backbone interact. energy: -0.051 local terms energy: -164.537878 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -534.836710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.836710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.082781 (E_RNA) where: Base-Base interactions energy: -387.795 where: short stacking energy: -153.478 Base-Backbone interact. energy: -0.002 local terms energy: -147.490739 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -517.163204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.163204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.517055 (E_RNA) where: Base-Base interactions energy: -372.604 where: short stacking energy: -141.001 Base-Backbone interact. energy: -0.241 local terms energy: -144.671709 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -43.397 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: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -525.253497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.253497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.561911 (E_RNA) where: Base-Base interactions energy: -370.673 where: short stacking energy: -147.717 Base-Backbone interact. energy: -0.382 local terms energy: -154.507116 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -511.282150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.282150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.316388 (E_RNA) where: Base-Base interactions energy: -373.324 where: short stacking energy: -140.051 Base-Backbone interact. energy: -0.003 local terms energy: -139.863249 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -522.048370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.048370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.381233 (E_RNA) where: Base-Base interactions energy: -372.444 where: short stacking energy: -144.256 Base-Backbone interact. energy: -0.006 local terms energy: -149.930886 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -44.277 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: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -485.626581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.626581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.348625 (E_RNA) where: Base-Base interactions energy: -347.914 where: short stacking energy: -136.819 Base-Backbone interact. energy: 0.667 local terms energy: -139.101726 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -42.566 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: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -455.144421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.144421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.033791 (E_RNA) where: Base-Base interactions energy: -326.431 where: short stacking energy: -120.080 Base-Backbone interact. energy: 1.087 local terms energy: -131.689780 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -36.257 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: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -562.504277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.504277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.033850 (E_RNA) where: Base-Base interactions energy: -394.903 where: short stacking energy: -154.801 Base-Backbone interact. energy: -0.044 local terms energy: -168.086500 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -546.573175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.573175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.141426 (E_RNA) where: Base-Base interactions energy: -378.905 where: short stacking energy: -150.921 Base-Backbone interact. energy: -0.414 local terms energy: -167.907553 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -533.739149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.739149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.949963 (E_RNA) where: Base-Base interactions energy: -386.753 where: short stacking energy: -145.690 Base-Backbone interact. energy: -0.001 local terms energy: -147.210738 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -536.870089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.870089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.967606 (E_RNA) where: Base-Base interactions energy: -393.398 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.156 local terms energy: -143.413704 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -46.325 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: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -532.267199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.267199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.445869 (E_RNA) where: Base-Base interactions energy: -381.660 where: short stacking energy: -152.036 Base-Backbone interact. energy: -0.005 local terms energy: -150.780244 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -48.872 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: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -522.624829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.624829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.080398 (E_RNA) where: Base-Base interactions energy: -373.709 where: short stacking energy: -148.422 Base-Backbone interact. energy: -0.003 local terms energy: -149.368576 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -47.594 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: 384 Temperature: 1.200000 Total energy: -521.273147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.273147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.666180 (E_RNA) where: Base-Base interactions energy: -374.644 where: short stacking energy: -148.238 Base-Backbone interact. energy: -0.589 local terms energy: -146.432355 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -501.779594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.779594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.315330 (E_RNA) where: Base-Base interactions energy: -358.623 where: short stacking energy: -147.431 Base-Backbone interact. energy: -0.009 local terms energy: -145.390970 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -483.600623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.600623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.950507 (E_RNA) where: Base-Base interactions energy: -347.896 where: short stacking energy: -137.019 Base-Backbone interact. energy: -0.263 local terms energy: -135.791213 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -478.165585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.165585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.888387 (E_RNA) where: Base-Base interactions energy: -340.442 where: short stacking energy: -131.737 Base-Backbone interact. energy: -0.274 local terms energy: -138.172685 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -561.597073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.597073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.276274 (E_RNA) where: Base-Base interactions energy: -393.611 where: short stacking energy: -154.660 Base-Backbone interact. energy: -1.035 local terms energy: -167.630848 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -552.977104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.977104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.057321 (E_RNA) where: Base-Base interactions energy: -397.934 where: short stacking energy: -158.238 Base-Backbone interact. energy: -0.008 local terms energy: -155.114728 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -541.455590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.455590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.785657 (E_RNA) where: Base-Base interactions energy: -391.512 where: short stacking energy: -155.986 Base-Backbone interact. energy: -0.075 local terms energy: -151.312167 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -528.774265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.774265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.158116 (E_RNA) where: Base-Base interactions energy: -378.431 where: short stacking energy: -153.392 Base-Backbone interact. energy: -0.322 local terms energy: -150.517572 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -532.704938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.704938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.038580 (E_RNA) where: Base-Base interactions energy: -377.593 where: short stacking energy: -153.523 Base-Backbone interact. energy: -0.003 local terms energy: -155.442783 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -48.586 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: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -528.420984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.420984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.785487 (E_RNA) where: Base-Base interactions energy: -381.681 where: short stacking energy: -148.138 Base-Backbone interact. energy: -0.042 local terms energy: -147.062636 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -48.117 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: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -508.127980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.127980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.453775 (E_RNA) where: Base-Base interactions energy: -371.256 where: short stacking energy: -137.699 Base-Backbone interact. energy: -0.004 local terms energy: -137.194066 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -499.473144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.473144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.053406 (E_RNA) where: Base-Base interactions energy: -364.123 where: short stacking energy: -143.474 Base-Backbone interact. energy: -0.057 local terms energy: -136.257355 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -495.962334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.962334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.423192 (E_RNA) where: Base-Base interactions energy: -362.665 where: short stacking energy: -142.969 Base-Backbone interact. energy: -0.053 local terms energy: -134.021322 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -467.862520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.862520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.652733 (E_RNA) where: Base-Base interactions energy: -348.569 where: short stacking energy: -130.864 Base-Backbone interact. energy: -0.199 local terms energy: -119.884588 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -39.487 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: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -553.443154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.443154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.791906 (E_RNA) where: Base-Base interactions energy: -393.909 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.001 local terms energy: -159.882039 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -49.843 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: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -544.716191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.716191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.953453 (E_RNA) where: Base-Base interactions energy: -382.156 where: short stacking energy: -152.508 Base-Backbone interact. energy: -0.000 local terms energy: -162.796949 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -546.161438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.161438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.374115 (E_RNA) where: Base-Base interactions energy: -387.548 where: short stacking energy: -151.197 Base-Backbone interact. energy: -0.001 local terms energy: -158.825778 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -536.133023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.133023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.298973 (E_RNA) where: Base-Base interactions energy: -387.056 where: short stacking energy: -152.871 Base-Backbone interact. energy: -0.005 local terms energy: -149.516887 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -537.746756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.746756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.224051 (E_RNA) where: Base-Base interactions energy: -387.704 where: short stacking energy: -152.308 Base-Backbone interact. energy: -0.041 local terms energy: -150.478382 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -48.437 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: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -525.866271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.866271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.869605 (E_RNA) where: Base-Base interactions energy: -375.982 where: short stacking energy: -149.675 Base-Backbone interact. energy: -0.041 local terms energy: -150.846000 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -510.999044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.999044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.342948 (E_RNA) where: Base-Base interactions energy: -367.524 where: short stacking energy: -142.356 Base-Backbone interact. energy: -0.030 local terms energy: -144.299132 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -487.122643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.122643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.485487 (E_RNA) where: Base-Base interactions energy: -359.984 where: short stacking energy: -137.336 Base-Backbone interact. energy: -0.076 local terms energy: -127.425421 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -42.004 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: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -506.947295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.947295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.391673 (E_RNA) where: Base-Base interactions energy: -361.496 where: short stacking energy: -140.318 Base-Backbone interact. energy: -0.169 local terms energy: -145.978032 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -465.970053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.970053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.577821 (E_RNA) where: Base-Base interactions energy: -337.622 where: short stacking energy: -133.156 Base-Backbone interact. energy: 1.908 local terms energy: -132.117439 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -553.108990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.108990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.222674 (E_RNA) where: Base-Base interactions energy: -396.451 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.280 local terms energy: -156.492132 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -49.360 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: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -558.518855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.518855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.583110 (E_RNA) where: Base-Base interactions energy: -389.324 where: short stacking energy: -151.844 Base-Backbone interact. energy: -0.395 local terms energy: -168.863179 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -550.342251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.342251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.613022 (E_RNA) where: Base-Base interactions energy: -389.290 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.280 local terms energy: -161.595178 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -528.664345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.664345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.551506 (E_RNA) where: Base-Base interactions energy: -376.147 where: short stacking energy: -143.312 Base-Backbone interact. energy: -0.294 local terms energy: -153.110939 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -46.191 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: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -523.616827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.616827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.783799 (E_RNA) where: Base-Base interactions energy: -382.040 where: short stacking energy: -152.566 Base-Backbone interact. energy: -0.019 local terms energy: -142.548457 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -532.937877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.937877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.390928 (E_RNA) where: Base-Base interactions energy: -378.400 where: short stacking energy: -149.297 Base-Backbone interact. energy: -0.009 local terms energy: -154.981666 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -48.009 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: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -511.002309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.002309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.293680 (E_RNA) where: Base-Base interactions energy: -375.057 where: short stacking energy: -145.616 Base-Backbone interact. energy: -0.082 local terms energy: -136.243674 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -502.211520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.211520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.769397 (E_RNA) where: Base-Base interactions energy: -367.253 where: short stacking energy: -134.784 Base-Backbone interact. energy: -0.005 local terms energy: -135.511385 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -43.915 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: 387 Temperature: 1.300000 Total energy: -480.719332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.719332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.611910 (E_RNA) where: Base-Base interactions energy: -349.628 where: short stacking energy: -135.897 Base-Backbone interact. energy: -0.001 local terms energy: -131.982669 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -474.679457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.679457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.015298 (E_RNA) where: Base-Base interactions energy: -353.891 where: short stacking energy: -135.488 Base-Backbone interact. energy: -0.012 local terms energy: -124.852547 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.740 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -559.913215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.913215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.254755 (E_RNA) where: Base-Base interactions energy: -391.164 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.004 local terms energy: -169.086734 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -51.776 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: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -552.334635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.334635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.627294 (E_RNA) where: Base-Base interactions energy: -391.664 where: short stacking energy: -155.765 Base-Backbone interact. energy: -0.002 local terms energy: -163.231065 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.270 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -534.555796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.555796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.297063 (E_RNA) where: Base-Base interactions energy: -382.865 where: short stacking energy: -145.406 Base-Backbone interact. energy: -0.023 local terms energy: -152.408836 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -535.774494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.774494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.935181 (E_RNA) where: Base-Base interactions energy: -388.139 where: short stacking energy: -153.746 Base-Backbone interact. energy: -0.001 local terms energy: -147.873872 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -527.067749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.067749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.289789 (E_RNA) where: Base-Base interactions energy: -379.937 where: short stacking energy: -142.591 Base-Backbone interact. energy: -0.001 local terms energy: -148.352376 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -508.601935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.601935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.757243 (E_RNA) where: Base-Base interactions energy: -362.507 where: short stacking energy: -140.960 Base-Backbone interact. energy: -0.106 local terms energy: -147.369285 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -510.092253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.092253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.593781 (E_RNA) where: Base-Base interactions energy: -366.125 where: short stacking energy: -134.654 Base-Backbone interact. energy: -0.315 local terms energy: -144.153684 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -507.648457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.648457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.402807 (E_RNA) where: Base-Base interactions energy: -366.808 where: short stacking energy: -145.263 Base-Backbone interact. energy: -0.013 local terms energy: -144.037844 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.456 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -475.188383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.188383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.894563 (E_RNA) where: Base-Base interactions energy: -331.637 where: short stacking energy: -122.139 Base-Backbone interact. energy: -0.139 local terms energy: -144.118631 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -40.911 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: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -479.392037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.392037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.211403 (E_RNA) where: Base-Base interactions energy: -349.871 where: short stacking energy: -130.399 Base-Backbone interact. energy: -0.008 local terms energy: -130.331868 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -574.521910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.521910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.726306 (E_RNA) where: Base-Base interactions energy: -403.610 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.158 local terms energy: -172.219545 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -548.800500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.800500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.057456 (E_RNA) where: Base-Base interactions energy: -392.489 where: short stacking energy: -157.384 Base-Backbone interact. energy: -0.003 local terms energy: -156.564808 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -552.866946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.866946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.042043 (E_RNA) where: Base-Base interactions energy: -392.558 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.003 local terms energy: -160.481704 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -542.772653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.772653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.211710 (E_RNA) where: Base-Base interactions energy: -388.448 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.004 local terms energy: -154.916562 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -529.998455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.998455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.308981 (E_RNA) where: Base-Base interactions energy: -366.998 where: short stacking energy: -145.874 Base-Backbone interact. energy: -0.001 local terms energy: -164.033504 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -518.174203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.174203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.355861 (E_RNA) where: Base-Base interactions energy: -366.870 where: short stacking energy: -142.033 Base-Backbone interact. energy: -0.005 local terms energy: -151.504873 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -510.068356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.068356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.953845 (E_RNA) where: Base-Base interactions energy: -372.798 where: short stacking energy: -140.391 Base-Backbone interact. energy: -0.682 local terms energy: -137.474228 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -484.967233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.967233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.262379 (E_RNA) where: Base-Base interactions energy: -359.843 where: short stacking energy: -137.170 Base-Backbone interact. energy: -0.267 local terms energy: -125.152963 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -505.977745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.977745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.798140 (E_RNA) where: Base-Base interactions energy: -360.799 where: short stacking energy: -137.015 Base-Backbone interact. energy: -0.013 local terms energy: -150.383761 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.397 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -472.308595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.308595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.071165 (E_RNA) where: Base-Base interactions energy: -353.601 where: short stacking energy: -138.742 Base-Backbone interact. energy: -0.063 local terms energy: -120.472731 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -553.168990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.168990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.418509 (E_RNA) where: Base-Base interactions energy: -393.224 where: short stacking energy: -161.527 Base-Backbone interact. energy: -0.590 local terms energy: -161.332810 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -552.454593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.454593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.758403 (E_RNA) where: Base-Base interactions energy: -396.225 where: short stacking energy: -155.090 Base-Backbone interact. energy: -0.208 local terms energy: -156.325871 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -541.664597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.664597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.746304 (E_RNA) where: Base-Base interactions energy: -384.911 where: short stacking energy: -154.949 Base-Backbone interact. energy: -0.069 local terms energy: -157.766590 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -51.042 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: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -529.479922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.479922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.875588 (E_RNA) where: Base-Base interactions energy: -380.749 where: short stacking energy: -148.357 Base-Backbone interact. energy: -0.002 local terms energy: -149.125453 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -523.806970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.806970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.192878 (E_RNA) where: Base-Base interactions energy: -363.919 where: short stacking energy: -143.497 Base-Backbone interact. energy: -0.012 local terms energy: -161.312889 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -519.256059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.256059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.517865 (E_RNA) where: Base-Base interactions energy: -381.166 where: short stacking energy: -151.781 Base-Backbone interact. energy: -0.013 local terms energy: -138.339247 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -46.807 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: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -495.862681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.862681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.864526 (E_RNA) where: Base-Base interactions energy: -354.845 where: short stacking energy: -139.713 Base-Backbone interact. energy: 0.285 local terms energy: -142.304637 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -47.016 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: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -502.887615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.887615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.454815 (E_RNA) where: Base-Base interactions energy: -356.166 where: short stacking energy: -132.326 Base-Backbone interact. energy: -0.018 local terms energy: -147.270992 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -40.055 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: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -507.999363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.999363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.337679 (E_RNA) where: Base-Base interactions energy: -367.072 where: short stacking energy: -145.157 Base-Backbone interact. energy: 0.033 local terms energy: -141.298735 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -47.147 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: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -495.365809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.365809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.684986 (E_RNA) where: Base-Base interactions energy: -354.974 where: short stacking energy: -136.657 Base-Backbone interact. energy: -0.001 local terms energy: -140.710733 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -558.235045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.235045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.542818 (E_RNA) where: Base-Base interactions energy: -390.907 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.239 local terms energy: -167.720080 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -545.225525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.225525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.494483 (E_RNA) where: Base-Base interactions energy: -379.559 where: short stacking energy: -151.710 Base-Backbone interact. energy: 1.767 local terms energy: -167.702343 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -48.400 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: 391 Temperature: 1.000000 Total energy: -548.345064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.345064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.463451 (E_RNA) where: Base-Base interactions energy: -396.095 where: short stacking energy: -151.247 Base-Backbone interact. energy: -0.007 local terms energy: -152.361641 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -48.091 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: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -546.708953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.708953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.759598 (E_RNA) where: Base-Base interactions energy: -387.427 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.002 local terms energy: -160.990935 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -530.073074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.073074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.337725 (E_RNA) where: Base-Base interactions energy: -383.888 where: short stacking energy: -148.003 Base-Backbone interact. energy: -0.281 local terms energy: -146.168775 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -519.719736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.719736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.377565 (E_RNA) where: Base-Base interactions energy: -377.252 where: short stacking energy: -139.578 Base-Backbone interact. energy: -0.331 local terms energy: -142.795178 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -501.560676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.560676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.760689 (E_RNA) where: Base-Base interactions energy: -366.857 where: short stacking energy: -143.436 Base-Backbone interact. energy: -0.602 local terms energy: -135.434516 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -502.697322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.697322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.318646 (E_RNA) where: Base-Base interactions energy: -363.367 where: short stacking energy: -138.394 Base-Backbone interact. energy: -0.020 local terms energy: -140.314660 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -492.216264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.216264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.509893 (E_RNA) where: Base-Base interactions energy: -351.515 where: short stacking energy: -132.766 Base-Backbone interact. energy: -0.115 local terms energy: -140.879850 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -43.542 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: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -490.722696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.722696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.119550 (E_RNA) where: Base-Base interactions energy: -353.893 where: short stacking energy: -131.695 Base-Backbone interact. energy: -0.007 local terms energy: -138.140347 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -558.044842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.044842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.457269 (E_RNA) where: Base-Base interactions energy: -395.065 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.013 local terms energy: -164.149348 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -546.473946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.473946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.732118 (E_RNA) where: Base-Base interactions energy: -390.209 where: short stacking energy: -152.525 Base-Backbone interact. energy: -0.010 local terms energy: -157.309772 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -545.809971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.809971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.820669 (E_RNA) where: Base-Base interactions energy: -383.043 where: short stacking energy: -150.384 Base-Backbone interact. energy: -0.002 local terms energy: -164.601821 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -540.361329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.361329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.647106 (E_RNA) where: Base-Base interactions energy: -378.789 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.015 local terms energy: -161.843334 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -518.186326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.186326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.447110 (E_RNA) where: Base-Base interactions energy: -375.362 where: short stacking energy: -146.263 Base-Backbone interact. energy: 0.336 local terms energy: -143.421097 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -514.604144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.604144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.106510 (E_RNA) where: Base-Base interactions energy: -372.162 where: short stacking energy: -154.806 Base-Backbone interact. energy: -0.015 local terms energy: -142.930128 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -46.650 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: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -504.465249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.465249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.844339 (E_RNA) where: Base-Base interactions energy: -368.676 where: short stacking energy: -141.056 Base-Backbone interact. energy: -0.064 local terms energy: -136.104823 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -43.704 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: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -496.096993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.096993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.428643 (E_RNA) where: Base-Base interactions energy: -363.978 where: short stacking energy: -141.360 Base-Backbone interact. energy: -0.004 local terms energy: -132.447191 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -44.463 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: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -496.367917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.367917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.944784 (E_RNA) where: Base-Base interactions energy: -350.644 where: short stacking energy: -137.916 Base-Backbone interact. energy: -0.058 local terms energy: -146.242736 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -45.253 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: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -501.862889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.862889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.323213 (E_RNA) where: Base-Base interactions energy: -359.508 where: short stacking energy: -142.915 Base-Backbone interact. energy: -0.005 local terms energy: -142.809905 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -45.438 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: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -557.720071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.720071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.962529 (E_RNA) where: Base-Base interactions energy: -395.928 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.043 local terms energy: -162.074810 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -545.149733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.149733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.401307 (E_RNA) where: Base-Base interactions energy: -391.062 where: short stacking energy: -155.364 Base-Backbone interact. energy: -0.003 local terms energy: -154.336468 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -535.939464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.939464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.291745 (E_RNA) where: Base-Base interactions energy: -382.137 where: short stacking energy: -147.417 Base-Backbone interact. energy: -0.008 local terms energy: -154.146872 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -529.434243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.434243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.493689 (E_RNA) where: Base-Base interactions energy: -380.622 where: short stacking energy: -143.630 Base-Backbone interact. energy: -0.296 local terms energy: -148.576319 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -529.709392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.709392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.075235 (E_RNA) where: Base-Base interactions energy: -383.445 where: short stacking energy: -155.054 Base-Backbone interact. energy: -0.057 local terms energy: -146.573422 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -522.084395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.084395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.590807 (E_RNA) where: Base-Base interactions energy: -380.970 where: short stacking energy: -149.612 Base-Backbone interact. energy: 0.255 local terms energy: -141.876034 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -49.837 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: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -502.809949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.809949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.174298 (E_RNA) where: Base-Base interactions energy: -366.378 where: short stacking energy: -140.116 Base-Backbone interact. energy: -0.239 local terms energy: -136.557687 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -45.210 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: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -511.083716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.083716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.605734 (E_RNA) where: Base-Base interactions energy: -366.305 where: short stacking energy: -138.621 Base-Backbone interact. energy: -0.001 local terms energy: -145.334409 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -478.101787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.101787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.274280 (E_RNA) where: Base-Base interactions energy: -340.221 where: short stacking energy: -129.809 Base-Backbone interact. energy: -0.098 local terms energy: -138.955303 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -41.241 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -485.233523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.233523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.896060 (E_RNA) where: Base-Base interactions energy: -347.220 where: short stacking energy: -132.923 Base-Backbone interact. energy: -0.021 local terms energy: -138.655519 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -43.907 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: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -559.345265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.345265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.860379 (E_RNA) where: Base-Base interactions energy: -398.863 where: short stacking energy: -159.849 Base-Backbone interact. energy: -0.002 local terms energy: -160.996094 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -542.450508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.450508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.550603 (E_RNA) where: Base-Base interactions energy: -389.772 where: short stacking energy: -150.530 Base-Backbone interact. energy: 0.924 local terms energy: -153.702915 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -47.867 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: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -543.344678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.344678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.481801 (E_RNA) where: Base-Base interactions energy: -395.006 where: short stacking energy: -158.103 Base-Backbone interact. energy: 0.107 local terms energy: -148.581974 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -48.215 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: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -533.489053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.489053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.660065 (E_RNA) where: Base-Base interactions energy: -388.463 where: short stacking energy: -153.856 Base-Backbone interact. energy: -0.016 local terms energy: -145.392369 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -528.047166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.047166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.714096 (E_RNA) where: Base-Base interactions energy: -378.242 where: short stacking energy: -146.614 Base-Backbone interact. energy: -0.032 local terms energy: -150.439330 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -525.630725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.630725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.796203 (E_RNA) where: Base-Base interactions energy: -372.736 where: short stacking energy: -140.944 Base-Backbone interact. energy: -0.022 local terms energy: -153.037941 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -44.926 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: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -512.710914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.710914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.776856 (E_RNA) where: Base-Base interactions energy: -368.352 where: short stacking energy: -143.209 Base-Backbone interact. energy: -0.158 local terms energy: -145.266951 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -47.645 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: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -494.619006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.619006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.432277 (E_RNA) where: Base-Base interactions energy: -357.730 where: short stacking energy: -140.378 Base-Backbone interact. energy: -0.013 local terms energy: -137.688529 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -43.955 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: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -504.946796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.946796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.407437 (E_RNA) where: Base-Base interactions energy: -367.264 where: short stacking energy: -144.015 Base-Backbone interact. energy: -0.270 local terms energy: -137.873754 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -465.932613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.932613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.628706 (E_RNA) where: Base-Base interactions energy: -343.748 where: short stacking energy: -127.327 Base-Backbone interact. energy: -0.113 local terms energy: -122.767704 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -42.742 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: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -560.349707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.349707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.535325 (E_RNA) where: Base-Base interactions energy: -395.383 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.001 local terms energy: -165.766827 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -539.282947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.282947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.480905 (E_RNA) where: Base-Base interactions energy: -377.672 where: short stacking energy: -143.346 Base-Backbone interact. energy: -0.038 local terms energy: -161.771669 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -48.166 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: 395 Temperature: 1.000000 Total energy: -547.627775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.627775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.752418 (E_RNA) where: Base-Base interactions energy: -389.786 where: short stacking energy: -153.153 Base-Backbone interact. energy: -0.292 local terms energy: -157.749620 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -530.196102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.196102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.564331 (E_RNA) where: Base-Base interactions energy: -377.453 where: short stacking energy: -142.975 Base-Backbone interact. energy: -0.003 local terms energy: -153.109129 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -47.697 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: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -522.546088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.546088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.693989 (E_RNA) where: Base-Base interactions energy: -375.720 where: short stacking energy: -145.672 Base-Backbone interact. energy: -0.006 local terms energy: -147.297737 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -517.228253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.228253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.416868 (E_RNA) where: Base-Base interactions energy: -367.156 where: short stacking energy: -142.002 Base-Backbone interact. energy: -0.007 local terms energy: -150.317375 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -528.127727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.127727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.889717 (E_RNA) where: Base-Base interactions energy: -374.288 where: short stacking energy: -147.219 Base-Backbone interact. energy: -0.008 local terms energy: -154.594483 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -494.542578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.542578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.124240 (E_RNA) where: Base-Base interactions energy: -351.913 where: short stacking energy: -138.848 Base-Backbone interact. energy: -0.389 local terms energy: -142.822571 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -488.235815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.235815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.747400 (E_RNA) where: Base-Base interactions energy: -357.928 where: short stacking energy: -142.319 Base-Backbone interact. energy: -0.016 local terms energy: -131.861092 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -483.899821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.899821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.216414 (E_RNA) where: Base-Base interactions energy: -350.559 where: short stacking energy: -134.803 Base-Backbone interact. energy: -0.323 local terms energy: -133.335009 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -43.122 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: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -547.134807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.134807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.841901 (E_RNA) where: Base-Base interactions energy: -397.859 where: short stacking energy: -157.882 Base-Backbone interact. energy: -0.001 local terms energy: -150.360645 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -562.941484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.941484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.186484 (E_RNA) where: Base-Base interactions energy: -395.404 where: short stacking energy: -157.175 Base-Backbone interact. energy: -0.003 local terms energy: -167.779999 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -50.658 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: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -547.435895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.435895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.782884 (E_RNA) where: Base-Base interactions energy: -394.703 where: short stacking energy: -150.345 Base-Backbone interact. energy: -0.007 local terms energy: -153.104531 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -540.821033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.821033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.064704 (E_RNA) where: Base-Base interactions energy: -389.908 where: short stacking energy: -150.781 Base-Backbone interact. energy: -0.103 local terms energy: -151.053889 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -50.092 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: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -528.124580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.124580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.609084 (E_RNA) where: Base-Base interactions energy: -383.250 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.019 local terms energy: -145.340474 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -48.348 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: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -522.752021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.752021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.471088 (E_RNA) where: Base-Base interactions energy: -371.512 where: short stacking energy: -145.425 Base-Backbone interact. energy: -0.019 local terms energy: -151.939775 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -45.739 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: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -509.266136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.266136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.012764 (E_RNA) where: Base-Base interactions energy: -360.186 where: short stacking energy: -136.874 Base-Backbone interact. energy: -0.024 local terms energy: -149.926693 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -502.462252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.462252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.321465 (E_RNA) where: Base-Base interactions energy: -362.219 where: short stacking energy: -137.967 Base-Backbone interact. energy: -0.010 local terms energy: -141.092384 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -491.759744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.759744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.071469 (E_RNA) where: Base-Base interactions energy: -351.500 where: short stacking energy: -127.692 Base-Backbone interact. energy: -0.242 local terms energy: -140.328729 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -43.391 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -465.125843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.125843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.057738 (E_RNA) where: Base-Base interactions energy: -335.637 where: short stacking energy: -122.643 Base-Backbone interact. energy: -0.583 local terms energy: -129.837254 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -18.817 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: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -549.521697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.521697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.820077 (E_RNA) where: Base-Base interactions energy: -392.688 where: short stacking energy: -156.602 Base-Backbone interact. energy: -0.002 local terms energy: -157.130721 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -553.641096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.641096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.658107 (E_RNA) where: Base-Base interactions energy: -387.528 where: short stacking energy: -150.149 Base-Backbone interact. energy: -0.045 local terms energy: -166.084787 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -544.462242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.462242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.449436 (E_RNA) where: Base-Base interactions energy: -385.929 where: short stacking energy: -154.787 Base-Backbone interact. energy: -0.161 local terms energy: -159.359713 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -533.654955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.654955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.256619 (E_RNA) where: Base-Base interactions energy: -372.690 where: short stacking energy: -152.814 Base-Backbone interact. energy: -0.122 local terms energy: -162.113366 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -540.426380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.426380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.593548 (E_RNA) where: Base-Base interactions energy: -377.186 where: short stacking energy: -151.152 Base-Backbone interact. energy: -0.001 local terms energy: -163.405653 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -523.186761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.186761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.619850 (E_RNA) where: Base-Base interactions energy: -379.197 where: short stacking energy: -147.370 Base-Backbone interact. energy: -0.423 local terms energy: -144.042851 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -497.521839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.521839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.002237 (E_RNA) where: Base-Base interactions energy: -363.449 where: short stacking energy: -137.176 Base-Backbone interact. energy: -0.004 local terms energy: -134.870021 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -494.962033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.962033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.457785 (E_RNA) where: Base-Base interactions energy: -366.803 where: short stacking energy: -142.513 Base-Backbone interact. energy: -0.107 local terms energy: -128.548221 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -493.937605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.937605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.555163 (E_RNA) where: Base-Base interactions energy: -348.963 where: short stacking energy: -141.625 Base-Backbone interact. energy: -0.002 local terms energy: -145.590178 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -485.393909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.393909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.139169 (E_RNA) where: Base-Base interactions energy: -355.777 where: short stacking energy: -142.275 Base-Backbone interact. energy: -0.021 local terms energy: -130.490901 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -42.702 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -564.046925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.046925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.622687 (E_RNA) where: Base-Base interactions energy: -399.401 where: short stacking energy: -157.825 Base-Backbone interact. energy: -0.021 local terms energy: -165.659294 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -552.209215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.209215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.485522 (E_RNA) where: Base-Base interactions energy: -388.693 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.000 local terms energy: -163.792407 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -50.136 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: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -547.439219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.439219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.916194 (E_RNA) where: Base-Base interactions energy: -388.889 where: short stacking energy: -150.339 Base-Backbone interact. energy: -0.009 local terms energy: -159.018493 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -47.474 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: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -536.549508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.549508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.955551 (E_RNA) where: Base-Base interactions energy: -384.584 where: short stacking energy: -151.928 Base-Backbone interact. energy: -0.212 local terms energy: -152.159899 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -45.921 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: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -525.309791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.309791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.786955 (E_RNA) where: Base-Base interactions energy: -389.782 where: short stacking energy: -148.512 Base-Backbone interact. energy: 0.073 local terms energy: -136.077999 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -42.220 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: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -524.358407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.358407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.514730 (E_RNA) where: Base-Base interactions energy: -375.055 where: short stacking energy: -143.910 Base-Backbone interact. energy: -0.044 local terms energy: -149.415137 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -47.475 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: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -492.912174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.912174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.302590 (E_RNA) where: Base-Base interactions energy: -355.921 where: short stacking energy: -131.904 Base-Backbone interact. energy: -0.378 local terms energy: -137.016719 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -516.102106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.102106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.308428 (E_RNA) where: Base-Base interactions energy: -378.657 where: short stacking energy: -149.446 Base-Backbone interact. energy: -0.123 local terms energy: -137.528190 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -48.245 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: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -483.984531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.984531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.496313 (E_RNA) where: Base-Base interactions energy: -351.787 where: short stacking energy: -132.777 Base-Backbone interact. energy: -0.020 local terms energy: -132.689164 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -42.350 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: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -494.778833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.778833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.367129 (E_RNA) where: Base-Base interactions energy: -354.245 where: short stacking energy: -130.690 Base-Backbone interact. energy: -0.105 local terms energy: -142.461677 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -558.214301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.214301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.702654 (E_RNA) where: Base-Base interactions energy: -398.295 where: short stacking energy: -159.935 Base-Backbone interact. energy: -0.011 local terms energy: -161.259588 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -554.501936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.501936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.559100 (E_RNA) where: Base-Base interactions energy: -390.494 where: short stacking energy: -154.523 Base-Backbone interact. energy: -0.001 local terms energy: -164.064313 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -553.959264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.959264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.179392 (E_RNA) where: Base-Base interactions energy: -391.152 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.001 local terms energy: -164.465828 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -534.723903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.723903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.795518 (E_RNA) where: Base-Base interactions energy: -380.465 where: short stacking energy: -147.209 Base-Backbone interact. energy: -0.001 local terms energy: -154.329213 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -45.589 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: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -527.955278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.955278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.643658 (E_RNA) where: Base-Base interactions energy: -365.594 where: short stacking energy: -143.374 Base-Backbone interact. energy: -0.009 local terms energy: -163.040700 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -506.467145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.467145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.963473 (E_RNA) where: Base-Base interactions energy: -363.732 where: short stacking energy: -135.234 Base-Backbone interact. energy: -0.005 local terms energy: -144.493313 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -521.739007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.739007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.011870 (E_RNA) where: Base-Base interactions energy: -373.715 where: short stacking energy: -148.372 Base-Backbone interact. energy: -0.338 local terms energy: -147.958023 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -46.928 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: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -502.266584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.266584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.613635 (E_RNA) where: Base-Base interactions energy: -367.679 where: short stacking energy: -143.050 Base-Backbone interact. energy: -0.005 local terms energy: -135.007967 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -496.387587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.387587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.980210 (E_RNA) where: Base-Base interactions energy: -355.809 where: short stacking energy: -134.070 Base-Backbone interact. energy: -0.000 local terms energy: -141.170838 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -44.310 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: 399 Temperature: 1.350000 Total energy: -482.141407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.141407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.368097 (E_RNA) where: Base-Base interactions energy: -354.639 where: short stacking energy: -136.031 Base-Backbone interact. energy: -0.013 local terms energy: -128.842167 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -556.901016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.901016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.556658 (E_RNA) where: Base-Base interactions energy: -397.938 where: short stacking energy: -158.899 Base-Backbone interact. energy: -0.001 local terms energy: -160.140516 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -556.889212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.889212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.998242 (E_RNA) where: Base-Base interactions energy: -394.628 where: short stacking energy: -155.667 Base-Backbone interact. energy: -0.580 local terms energy: -161.790232 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -543.883625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.883625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.058470 (E_RNA) where: Base-Base interactions energy: -383.026 where: short stacking energy: -156.473 Base-Backbone interact. energy: -0.002 local terms energy: -161.030939 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -542.257046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.257046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.342028 (E_RNA) where: Base-Base interactions energy: -391.377 where: short stacking energy: -155.706 Base-Backbone interact. energy: -0.193 local terms energy: -150.771804 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -46.807 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: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -521.158283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.158283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.679273 (E_RNA) where: Base-Base interactions energy: -364.648 where: short stacking energy: -142.180 Base-Backbone interact. energy: -0.080 local terms energy: -156.951388 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -500.257376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.257376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.617991 (E_RNA) where: Base-Base interactions energy: -356.827 where: short stacking energy: -143.192 Base-Backbone interact. energy: -0.004 local terms energy: -145.554701 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -507.765791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.765791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.349844 (E_RNA) where: Base-Base interactions energy: -368.754 where: short stacking energy: -148.043 Base-Backbone interact. energy: 0.199 local terms energy: -139.794376 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -494.367039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.367039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.265741 (E_RNA) where: Base-Base interactions energy: -352.726 where: short stacking energy: -131.373 Base-Backbone interact. energy: -0.027 local terms energy: -144.029033 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -42.517 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -496.472677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.472677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.103358 (E_RNA) where: Base-Base interactions energy: -366.549 where: short stacking energy: -142.977 Base-Backbone interact. energy: -0.000 local terms energy: -132.167717 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -470.658145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.658145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.189264 (E_RNA) where: Base-Base interactions energy: -341.140 where: short stacking energy: -133.445 Base-Backbone interact. energy: -0.002 local terms energy: -130.047658 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -42.242 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: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -551.474687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.474687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.635717 (E_RNA) where: Base-Base interactions energy: -390.230 where: short stacking energy: -155.479 Base-Backbone interact. energy: -0.005 local terms energy: -162.192102 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -555.616473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.616473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.780749 (E_RNA) where: Base-Base interactions energy: -400.780 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.005 local terms energy: -154.995423 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -535.321716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.321716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.692181 (E_RNA) where: Base-Base interactions energy: -380.459 where: short stacking energy: -146.803 Base-Backbone interact. energy: -0.002 local terms energy: -155.402221 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -531.425926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.425926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.785735 (E_RNA) where: Base-Base interactions energy: -373.401 where: short stacking energy: -146.446 Base-Backbone interact. energy: -0.007 local terms energy: -159.091169 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -530.595986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.595986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.872914 (E_RNA) where: Base-Base interactions energy: -380.424 where: short stacking energy: -150.307 Base-Backbone interact. energy: -0.004 local terms energy: -150.445761 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -513.420302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.420302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.300297 (E_RNA) where: Base-Base interactions energy: -371.913 where: short stacking energy: -148.545 Base-Backbone interact. energy: -0.066 local terms energy: -143.407189 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -510.404464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.404464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.643821 (E_RNA) where: Base-Base interactions energy: -377.896 where: short stacking energy: -151.021 Base-Backbone interact. energy: -0.018 local terms energy: -132.894464 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -498.397216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.397216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.002466 (E_RNA) where: Base-Base interactions energy: -354.843 where: short stacking energy: -135.239 Base-Backbone interact. energy: -0.014 local terms energy: -145.141565 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -491.994742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.994742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.367424 (E_RNA) where: Base-Base interactions energy: -349.145 where: short stacking energy: -126.354 Base-Backbone interact. energy: -0.298 local terms energy: -142.925122 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -471.493589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.493589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.934481 (E_RNA) where: Base-Base interactions energy: -348.850 where: short stacking energy: -128.080 Base-Backbone interact. energy: -0.312 local terms energy: -122.772761 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -44.411 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: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -562.541423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.541423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.896701 (E_RNA) where: Base-Base interactions energy: -398.296 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.159 local terms energy: -164.441375 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -540.839491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.839491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.031757 (E_RNA) where: Base-Base interactions energy: -387.191 where: short stacking energy: -151.474 Base-Backbone interact. energy: 0.387 local terms energy: -154.227749 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -537.337071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.337071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.559723 (E_RNA) where: Base-Base interactions energy: -384.611 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.041 local terms energy: -152.907348 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -532.655186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.655186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.919195 (E_RNA) where: Base-Base interactions energy: -384.306 where: short stacking energy: -147.706 Base-Backbone interact. energy: -0.002 local terms energy: -148.611031 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -532.763085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.763085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.089972 (E_RNA) where: Base-Base interactions energy: -387.463 where: short stacking energy: -148.429 Base-Backbone interact. energy: -0.007 local terms energy: -145.730647 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -515.251802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.251802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.340841 (E_RNA) where: Base-Base interactions energy: -374.001 where: short stacking energy: -149.342 Base-Backbone interact. energy: -0.415 local terms energy: -142.751176 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.826 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -522.001492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.001492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.405870 (E_RNA) where: Base-Base interactions energy: -374.353 where: short stacking energy: -146.576 Base-Backbone interact. energy: -0.012 local terms energy: -148.583012 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -482.457406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.457406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.923131 (E_RNA) where: Base-Base interactions energy: -358.983 where: short stacking energy: -137.053 Base-Backbone interact. energy: -0.023 local terms energy: -123.916281 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -484.035951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.035951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.013421 (E_RNA) where: Base-Base interactions energy: -345.422 where: short stacking energy: -137.244 Base-Backbone interact. energy: -0.537 local terms energy: -139.054098 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -482.254778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.254778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.811090 (E_RNA) where: Base-Base interactions energy: -347.286 where: short stacking energy: -136.433 Base-Backbone interact. energy: 0.981 local terms energy: -136.506268 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -43.540 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: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -557.463869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.463869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.561835 (E_RNA) where: Base-Base interactions energy: -387.075 where: short stacking energy: -155.274 Base-Backbone interact. energy: -0.002 local terms energy: -170.484511 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -52.633 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: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -553.549034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.549034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.747207 (E_RNA) where: Base-Base interactions energy: -390.826 where: short stacking energy: -150.847 Base-Backbone interact. energy: -0.174 local terms energy: -162.747181 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -532.887762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.887762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.092728 (E_RNA) where: Base-Base interactions energy: -384.454 where: short stacking energy: -144.426 Base-Backbone interact. energy: -0.003 local terms energy: -148.680523 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -545.140977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.140977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.605988 (E_RNA) where: Base-Base interactions energy: -397.556 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.051 local terms energy: -147.998927 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -49.127 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: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -514.988146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.988146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.157066 (E_RNA) where: Base-Base interactions energy: -368.862 where: short stacking energy: -139.948 Base-Backbone interact. energy: -0.025 local terms energy: -146.269452 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -41.961 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: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -522.186508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.186508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.470286 (E_RNA) where: Base-Base interactions energy: -375.926 where: short stacking energy: -148.220 Base-Backbone interact. energy: -0.015 local terms energy: -146.528803 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -48.435 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: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -506.307830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.307830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.610541 (E_RNA) where: Base-Base interactions energy: -369.156 where: short stacking energy: -141.012 Base-Backbone interact. energy: -0.004 local terms energy: -137.450433 where: bonds (distance) C4'-P energy: -9.185 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -492.960329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.960329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.462461 (E_RNA) where: Base-Base interactions energy: -348.874 where: short stacking energy: -128.324 Base-Backbone interact. energy: -0.007 local terms energy: -144.581900 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -494.168023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.168023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.584286 (E_RNA) where: Base-Base interactions energy: -362.614 where: short stacking energy: -140.155 Base-Backbone interact. energy: -0.006 local terms energy: -131.964957 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -497.769704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.769704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.232809 (E_RNA) where: Base-Base interactions energy: -361.172 where: short stacking energy: -138.403 Base-Backbone interact. energy: -0.014 local terms energy: -137.046265 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -555.332903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.332903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.479937 (E_RNA) where: Base-Base interactions energy: -392.173 where: short stacking energy: -158.812 Base-Backbone interact. energy: -0.001 local terms energy: -163.306206 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -50.784 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: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -553.951652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.951652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.198496 (E_RNA) where: Base-Base interactions energy: -393.321 where: short stacking energy: -152.276 Base-Backbone interact. energy: -0.003 local terms energy: -160.874852 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -545.859231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.859231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.493293 (E_RNA) where: Base-Base interactions energy: -383.854 where: short stacking energy: -153.444 Base-Backbone interact. energy: -0.001 local terms energy: -163.647756 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -530.313458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.313458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.538955 (E_RNA) where: Base-Base interactions energy: -381.041 where: short stacking energy: -147.555 Base-Backbone interact. energy: -0.001 local terms energy: -149.631263 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -528.077076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.077076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.081981 (E_RNA) where: Base-Base interactions energy: -380.101 where: short stacking energy: -146.336 Base-Backbone interact. energy: -0.478 local terms energy: -148.502927 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -516.947407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.947407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.399483 (E_RNA) where: Base-Base interactions energy: -370.453 where: short stacking energy: -146.791 Base-Backbone interact. energy: -0.137 local terms energy: -146.809336 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -45.879 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: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -515.258265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.258265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.692479 (E_RNA) where: Base-Base interactions energy: -371.917 where: short stacking energy: -144.760 Base-Backbone interact. energy: -0.298 local terms energy: -143.477675 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -46.011 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: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -491.981347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.981347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.618540 (E_RNA) where: Base-Base interactions energy: -353.138 where: short stacking energy: -135.503 Base-Backbone interact. energy: -0.012 local terms energy: -139.467765 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -500.795294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.795294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.977427 (E_RNA) where: Base-Base interactions energy: -356.620 where: short stacking energy: -139.925 Base-Backbone interact. energy: -0.324 local terms energy: -144.033771 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -45.621 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: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -484.011511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.011511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.981816 (E_RNA) where: Base-Base interactions energy: -346.815 where: short stacking energy: -133.666 Base-Backbone interact. energy: -0.021 local terms energy: -138.145358 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -41.311 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: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -553.423325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.423325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.593382 (E_RNA) where: Base-Base interactions energy: -387.269 where: short stacking energy: -154.240 Base-Backbone interact. energy: -0.001 local terms energy: -166.323423 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -547.542931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.542931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.803735 (E_RNA) where: Base-Base interactions energy: -387.922 where: short stacking energy: -153.187 Base-Backbone interact. energy: -0.028 local terms energy: -159.853962 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -51.260 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: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -542.235592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.235592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.616853 (E_RNA) where: Base-Base interactions energy: -386.659 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.122 local terms energy: -156.605351 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -535.561019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.561019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.967566 (E_RNA) where: Base-Base interactions energy: -382.239 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.248 local terms energy: -154.888482 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -535.830657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.830657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.326100 (E_RNA) where: Base-Base interactions energy: -379.169 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.024 local terms energy: -157.132788 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -50.121 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: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -514.150225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.150225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.232435 (E_RNA) where: Base-Base interactions energy: -365.331 where: short stacking energy: -139.109 Base-Backbone interact. energy: -0.049 local terms energy: -148.852853 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -43.634 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: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -502.736875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.736875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.055879 (E_RNA) where: Base-Base interactions energy: -356.286 where: short stacking energy: -132.868 Base-Backbone interact. energy: -0.228 local terms energy: -146.541914 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -43.980 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: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -526.565969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.565969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.937323 (E_RNA) where: Base-Base interactions energy: -380.751 where: short stacking energy: -145.191 Base-Backbone interact. energy: -0.002 local terms energy: -146.534515 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -480.290958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.290958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.474470 (E_RNA) where: Base-Base interactions energy: -349.322 where: short stacking energy: -131.649 Base-Backbone interact. energy: -0.102 local terms energy: -131.050202 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -41.002 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: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -479.723446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.723446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.317768 (E_RNA) where: Base-Base interactions energy: -355.481 where: short stacking energy: -136.327 Base-Backbone interact. energy: -0.012 local terms energy: -124.825267 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -45.807 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: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -560.364404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.364404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.511427 (E_RNA) where: Base-Base interactions energy: -402.758 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.001 local terms energy: -157.775415 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -546.331651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.331651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.667737 (E_RNA) where: Base-Base interactions energy: -384.746 where: short stacking energy: -154.878 Base-Backbone interact. energy: 1.428 local terms energy: -163.350067 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -540.975213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.975213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.391581 (E_RNA) where: Base-Base interactions energy: -382.754 where: short stacking energy: -144.585 Base-Backbone interact. energy: -0.003 local terms energy: -160.382453 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -536.384303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.384303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.857323 (E_RNA) where: Base-Base interactions energy: -379.144 where: short stacking energy: -155.022 Base-Backbone interact. energy: -0.206 local terms energy: -157.507697 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -528.451518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.451518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.221451 (E_RNA) where: Base-Base interactions energy: -385.483 where: short stacking energy: -156.070 Base-Backbone interact. energy: -0.005 local terms energy: -143.734228 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -47.840 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: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -520.816564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.816564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.616845 (E_RNA) where: Base-Base interactions energy: -371.723 where: short stacking energy: -153.354 Base-Backbone interact. energy: -0.046 local terms energy: -149.847841 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -50.135 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: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -506.238448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.238448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.810722 (E_RNA) where: Base-Base interactions energy: -363.506 where: short stacking energy: -140.248 Base-Backbone interact. energy: 0.520 local terms energy: -144.115893 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -506.394415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.394415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.712674 (E_RNA) where: Base-Base interactions energy: -363.037 where: short stacking energy: -141.562 Base-Backbone interact. energy: -0.726 local terms energy: -142.949148 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -45.903 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: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -476.564014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.564014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.114934 (E_RNA) where: Base-Base interactions energy: -351.148 where: short stacking energy: -132.037 Base-Backbone interact. energy: 1.086 local terms energy: -127.052739 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -40.197 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: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -477.103756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.103756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.041134 (E_RNA) where: Base-Base interactions energy: -349.253 where: short stacking energy: -139.124 Base-Backbone interact. energy: 1.590 local terms energy: -130.378993 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -39.393 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: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -569.021943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.021943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.427533 (E_RNA) where: Base-Base interactions energy: -394.560 where: short stacking energy: -154.886 Base-Backbone interact. energy: -0.024 local terms energy: -174.843163 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -550.493251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.493251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.826725 (E_RNA) where: Base-Base interactions energy: -390.259 where: short stacking energy: -155.618 Base-Backbone interact. energy: -0.002 local terms energy: -160.915899 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -548.704567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.704567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.883680 (E_RNA) where: Base-Base interactions energy: -391.301 where: short stacking energy: -158.728 Base-Backbone interact. energy: -0.043 local terms energy: -157.685917 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -544.676393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.676393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.111362 (E_RNA) where: Base-Base interactions energy: -380.175 where: short stacking energy: -149.104 Base-Backbone interact. energy: -0.113 local terms energy: -164.822516 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -51.732 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: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -529.979311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.979311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.073291 (E_RNA) where: Base-Base interactions energy: -380.381 where: short stacking energy: -145.081 Base-Backbone interact. energy: -0.001 local terms energy: -149.691139 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -44.280 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: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -530.623553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.623553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.854765 (E_RNA) where: Base-Base interactions energy: -369.953 where: short stacking energy: -146.597 Base-Backbone interact. energy: -0.014 local terms energy: -161.887315 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -529.354685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.354685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.503966 (E_RNA) where: Base-Base interactions energy: -384.659 where: short stacking energy: -153.754 Base-Backbone interact. energy: -0.027 local terms energy: -144.885312 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.149 (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: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -519.271699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.271699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.555855 (E_RNA) where: Base-Base interactions energy: -367.468 where: short stacking energy: -140.692 Base-Backbone interact. energy: -0.291 local terms energy: -151.796574 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -48.240 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: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -488.151938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.151938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.456704 (E_RNA) where: Base-Base interactions energy: -359.629 where: short stacking energy: -141.579 Base-Backbone interact. energy: -0.308 local terms energy: -128.520128 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -46.631 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: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -470.175346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.175346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.200215 (E_RNA) where: Base-Base interactions energy: -336.768 where: short stacking energy: -125.865 Base-Backbone interact. energy: -0.080 local terms energy: -134.352237 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -558.011191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.011191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.056121 (E_RNA) where: Base-Base interactions energy: -389.451 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.004 local terms energy: -168.641227 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -549.319022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.319022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.710511 (E_RNA) where: Base-Base interactions energy: -393.393 where: short stacking energy: -157.928 Base-Backbone interact. energy: 0.096 local terms energy: -156.413622 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -548.356977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.356977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.909362 (E_RNA) where: Base-Base interactions energy: -388.914 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.011 local terms energy: -159.983908 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -50.014 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: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -532.358509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.358509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.781276 (E_RNA) where: Base-Base interactions energy: -381.229 where: short stacking energy: -148.911 Base-Backbone interact. energy: -0.122 local terms energy: -152.577546 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -532.213378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.213378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.398664 (E_RNA) where: Base-Base interactions energy: -378.274 where: short stacking energy: -147.077 Base-Backbone interact. energy: -0.307 local terms energy: -153.818400 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -49.912 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: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -527.312123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.312123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.513813 (E_RNA) where: Base-Base interactions energy: -382.026 where: short stacking energy: -154.784 Base-Backbone interact. energy: -0.002 local terms energy: -145.485214 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -511.553202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.553202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.693734 (E_RNA) where: Base-Base interactions energy: -371.441 where: short stacking energy: -141.324 Base-Backbone interact. energy: -0.002 local terms energy: -140.250949 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -503.945665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.945665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.928745 (E_RNA) where: Base-Base interactions energy: -352.313 where: short stacking energy: -136.781 Base-Backbone interact. energy: -0.260 local terms energy: -152.355123 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -514.147946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.147946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.511984 (E_RNA) where: Base-Base interactions energy: -371.858 where: short stacking energy: -144.906 Base-Backbone interact. energy: -0.005 local terms energy: -142.726321 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -476.635954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.635954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.117749 (E_RNA) where: Base-Base interactions energy: -351.079 where: short stacking energy: -132.414 Base-Backbone interact. energy: -0.007 local terms energy: -126.032317 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -563.862680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.862680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.169600 (E_RNA) where: Base-Base interactions energy: -402.754 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.211 local terms energy: -161.204570 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -50.923 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: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -552.989673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.989673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.552497 (E_RNA) where: Base-Base interactions energy: -391.994 where: short stacking energy: -153.638 Base-Backbone interact. energy: -0.002 local terms energy: -161.556880 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -46.974 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: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -540.962186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.962186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.334024 (E_RNA) where: Base-Base interactions energy: -379.861 where: short stacking energy: -152.487 Base-Backbone interact. energy: -0.161 local terms energy: -162.896967 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -534.523536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.523536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.036202 (E_RNA) where: Base-Base interactions energy: -390.847 where: short stacking energy: -153.377 Base-Backbone interact. energy: -0.001 local terms energy: -144.187671 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -532.264511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.264511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.499638 (E_RNA) where: Base-Base interactions energy: -383.191 where: short stacking energy: -149.949 Base-Backbone interact. energy: -0.290 local terms energy: -149.234248 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -529.501543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.501543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.819974 (E_RNA) where: Base-Base interactions energy: -373.585 where: short stacking energy: -147.042 Base-Backbone interact. energy: -0.001 local terms energy: -156.233791 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -46.842 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: 409 Temperature: 1.200000 Total energy: -511.727379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.727379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.158373 (E_RNA) where: Base-Base interactions energy: -365.717 where: short stacking energy: -144.679 Base-Backbone interact. energy: -0.004 local terms energy: -146.437401 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -46.571 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: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -501.506223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.506223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.919425 (E_RNA) where: Base-Base interactions energy: -360.924 where: short stacking energy: -134.538 Base-Backbone interact. energy: -0.005 local terms energy: -141.055910 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -499.647318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.647318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.062314 (E_RNA) where: Base-Base interactions energy: -361.089 where: short stacking energy: -140.763 Base-Backbone interact. energy: -0.002 local terms energy: -138.971205 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -46.315 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: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -488.406749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.406749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.671643 (E_RNA) where: Base-Base interactions energy: -356.314 where: short stacking energy: -134.086 Base-Backbone interact. energy: -0.002 local terms energy: -132.355539 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -46.225 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: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -566.425488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.425488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.496000 (E_RNA) where: Base-Base interactions energy: -408.537 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.240 local terms energy: -157.719750 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -50.066 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: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -553.812935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.812935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.118848 (E_RNA) where: Base-Base interactions energy: -397.499 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.522 local terms energy: -156.097652 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -52.529 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: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -544.861588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.861588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.616292 (E_RNA) where: Base-Base interactions energy: -387.014 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.292 local terms energy: -158.310977 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -51.214 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: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -538.709098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.709098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.955257 (E_RNA) where: Base-Base interactions energy: -382.079 where: short stacking energy: -154.324 Base-Backbone interact. energy: -0.627 local terms energy: -156.248833 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -49.559 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: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -533.760768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.760768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.838801 (E_RNA) where: Base-Base interactions energy: -386.758 where: short stacking energy: -152.161 Base-Backbone interact. energy: -0.016 local terms energy: -147.064504 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -525.034319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.034319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.239594 (E_RNA) where: Base-Base interactions energy: -376.896 where: short stacking energy: -144.026 Base-Backbone interact. energy: -0.029 local terms energy: -148.479179 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -508.604134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.604134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.740569 (E_RNA) where: Base-Base interactions energy: -370.497 where: short stacking energy: -143.670 Base-Backbone interact. energy: 1.952 local terms energy: -140.195783 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -42.840 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: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -503.166661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.166661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.290296 (E_RNA) where: Base-Base interactions energy: -365.391 where: short stacking energy: -143.028 Base-Backbone interact. energy: -0.007 local terms energy: -137.892083 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -49.008 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: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -476.916244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.916244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.655624 (E_RNA) where: Base-Base interactions energy: -350.274 where: short stacking energy: -131.134 Base-Backbone interact. energy: -0.144 local terms energy: -127.237179 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -46.685 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: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -493.690867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.690867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.230583 (E_RNA) where: Base-Base interactions energy: -354.481 where: short stacking energy: -130.266 Base-Backbone interact. energy: -0.554 local terms energy: -139.195072 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -44.135 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: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -558.093824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.093824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.319878 (E_RNA) where: Base-Base interactions energy: -399.061 where: short stacking energy: -159.628 Base-Backbone interact. energy: -0.006 local terms energy: -159.434119 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -556.929590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.929590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.983397 (E_RNA) where: Base-Base interactions energy: -403.549 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.009 local terms energy: -153.425134 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -49.273 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: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -548.067569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.067569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.248197 (E_RNA) where: Base-Base interactions energy: -388.501 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.001 local terms energy: -159.745983 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -52.026 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: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -529.046600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.046600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.131387 (E_RNA) where: Base-Base interactions energy: -375.580 where: short stacking energy: -154.543 Base-Backbone interact. energy: -0.030 local terms energy: -153.520957 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -49.005 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: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -525.045964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.045964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.545408 (E_RNA) where: Base-Base interactions energy: -375.744 where: short stacking energy: -152.376 Base-Backbone interact. energy: -0.289 local terms energy: -150.994187 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -509.501596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.501596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.717308 (E_RNA) where: Base-Base interactions energy: -376.322 where: short stacking energy: -143.021 Base-Backbone interact. energy: 0.069 local terms energy: -133.464076 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -41.779 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: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -515.265549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.265549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.371989 (E_RNA) where: Base-Base interactions energy: -363.921 where: short stacking energy: -138.600 Base-Backbone interact. energy: -0.165 local terms energy: -151.285893 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -49.615 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: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -497.903998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.903998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.620729 (E_RNA) where: Base-Base interactions energy: -357.471 where: short stacking energy: -139.500 Base-Backbone interact. energy: -0.005 local terms energy: -141.145175 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -503.074830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.074830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.523756 (E_RNA) where: Base-Base interactions energy: -366.103 where: short stacking energy: -146.948 Base-Backbone interact. energy: -0.048 local terms energy: -137.637436 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -496.637159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.637159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.033094 (E_RNA) where: Base-Base interactions energy: -351.207 where: short stacking energy: -135.083 Base-Backbone interact. energy: -0.006 local terms energy: -145.820158 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -47.947 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: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -557.604959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.604959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.773604 (E_RNA) where: Base-Base interactions energy: -393.011 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.027 local terms energy: -164.736395 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -46.071 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: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -554.421683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.421683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.956974 (E_RNA) where: Base-Base interactions energy: -395.468 where: short stacking energy: -156.030 Base-Backbone interact. energy: -0.001 local terms energy: -159.488166 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -555.438970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.438970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.154339 (E_RNA) where: Base-Base interactions energy: -392.058 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.008 local terms energy: -164.208626 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -532.899934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.899934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.284497 (E_RNA) where: Base-Base interactions energy: -384.477 where: short stacking energy: -152.123 Base-Backbone interact. energy: -0.025 local terms energy: -150.414402 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -531.726418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.726418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.141879 (E_RNA) where: Base-Base interactions energy: -387.530 where: short stacking energy: -159.763 Base-Backbone interact. energy: -0.001 local terms energy: -144.610588 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -47.765 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: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -522.274267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.274267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.190281 (E_RNA) where: Base-Base interactions energy: -365.286 where: short stacking energy: -151.060 Base-Backbone interact. energy: -0.000 local terms energy: -157.903804 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -521.133337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.133337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.564039 (E_RNA) where: Base-Base interactions energy: -376.676 where: short stacking energy: -146.381 Base-Backbone interact. energy: -0.004 local terms energy: -144.884209 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -45.361 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: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -510.931565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.931565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.526811 (E_RNA) where: Base-Base interactions energy: -371.855 where: short stacking energy: -146.127 Base-Backbone interact. energy: -0.004 local terms energy: -139.668433 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -493.684904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.684904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.148910 (E_RNA) where: Base-Base interactions energy: -358.530 where: short stacking energy: -135.511 Base-Backbone interact. energy: -0.214 local terms energy: -135.405121 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -44.861 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: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -495.344554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.344554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.655376 (E_RNA) where: Base-Base interactions energy: -359.628 where: short stacking energy: -142.690 Base-Backbone interact. energy: -0.009 local terms energy: -136.018455 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -46.001 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: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -556.837086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.837086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.006548 (E_RNA) where: Base-Base interactions energy: -392.594 where: short stacking energy: -154.461 Base-Backbone interact. energy: -0.002 local terms energy: -165.326023 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -570.471652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.471652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.557697 (E_RNA) where: Base-Base interactions energy: -404.688 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.001 local terms energy: -166.989368 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -546.414541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.414541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.871416 (E_RNA) where: Base-Base interactions energy: -396.824 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.211 local terms energy: -149.836486 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -532.063985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.063985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.697074 (E_RNA) where: Base-Base interactions energy: -382.917 where: short stacking energy: -145.579 Base-Backbone interact. energy: -0.081 local terms energy: -149.698750 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -536.867315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.867315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.206509 (E_RNA) where: Base-Base interactions energy: -382.453 where: short stacking energy: -153.462 Base-Backbone interact. energy: -0.025 local terms energy: -155.061232 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -527.960645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.960645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.462697 (E_RNA) where: Base-Base interactions energy: -380.968 where: short stacking energy: -153.292 Base-Backbone interact. energy: -0.018 local terms energy: -147.477598 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -45.540 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: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -515.729609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.729609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.525882 (E_RNA) where: Base-Base interactions energy: -363.379 where: short stacking energy: -143.614 Base-Backbone interact. energy: -0.019 local terms energy: -153.128031 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -509.149881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.149881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.568459 (E_RNA) where: Base-Base interactions energy: -372.445 where: short stacking energy: -150.074 Base-Backbone interact. energy: -0.738 local terms energy: -136.385436 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -44.802 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: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -493.708124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.708124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.962715 (E_RNA) where: Base-Base interactions energy: -352.875 where: short stacking energy: -142.225 Base-Backbone interact. energy: -0.179 local terms energy: -141.249687 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -485.150092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.150092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.612517 (E_RNA) where: Base-Base interactions energy: -347.488 where: short stacking energy: -128.963 Base-Backbone interact. energy: -0.047 local terms energy: -138.077797 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -569.223349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.223349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.291071 (E_RNA) where: Base-Base interactions energy: -405.051 where: short stacking energy: -159.804 Base-Backbone interact. energy: -0.001 local terms energy: -164.238905 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -48.379 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: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -552.501769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.501769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.740497 (E_RNA) where: Base-Base interactions energy: -395.458 where: short stacking energy: -159.144 Base-Backbone interact. energy: -0.400 local terms energy: -158.067439 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -542.778135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.778135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.906871 (E_RNA) where: Base-Base interactions energy: -392.018 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.041 local terms energy: -151.038877 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -535.035200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.035200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.542643 (E_RNA) where: Base-Base interactions energy: -383.646 where: short stacking energy: -149.760 Base-Backbone interact. energy: -0.031 local terms energy: -151.866476 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -46.105 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: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -532.257360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.257360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.555454 (E_RNA) where: Base-Base interactions energy: -374.824 where: short stacking energy: -146.426 Base-Backbone interact. energy: -0.001 local terms energy: -158.841767 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -523.155730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.155730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.568837 (E_RNA) where: Base-Base interactions energy: -384.031 where: short stacking energy: -153.758 Base-Backbone interact. energy: -0.044 local terms energy: -139.493623 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -509.939662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.939662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.626596 (E_RNA) where: Base-Base interactions energy: -370.453 where: short stacking energy: -145.528 Base-Backbone interact. energy: -0.288 local terms energy: -139.886201 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -47.618 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: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -506.653178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.653178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.262718 (E_RNA) where: Base-Base interactions energy: -365.880 where: short stacking energy: -144.510 Base-Backbone interact. energy: -0.006 local terms energy: -141.377345 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -47.232 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: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -501.339960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.339960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.807969 (E_RNA) where: Base-Base interactions energy: -361.372 where: short stacking energy: -143.791 Base-Backbone interact. energy: -0.018 local terms energy: -141.041532 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -474.153947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.153947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.869812 (E_RNA) where: Base-Base interactions energy: -347.586 where: short stacking energy: -132.717 Base-Backbone interact. energy: -0.003 local terms energy: -127.281570 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -42.551 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: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -552.977477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.977477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.188591 (E_RNA) where: Base-Base interactions energy: -398.464 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.240 local terms energy: -154.600842 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -547.776853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.776853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.246876 (E_RNA) where: Base-Base interactions energy: -390.331 where: short stacking energy: -156.073 Base-Backbone interact. energy: -0.297 local terms energy: -157.618597 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -537.060251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.060251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.180638 (E_RNA) where: Base-Base interactions energy: -382.014 where: short stacking energy: -154.330 Base-Backbone interact. energy: -0.002 local terms energy: -155.165300 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -46.609 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: 415 Temperature: 1.050000 Total energy: -539.006373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.006373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.147571 (E_RNA) where: Base-Base interactions energy: -384.875 where: short stacking energy: -145.823 Base-Backbone interact. energy: -0.002 local terms energy: -154.269800 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -529.095368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.095368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.253644 (E_RNA) where: Base-Base interactions energy: -378.233 where: short stacking energy: -145.048 Base-Backbone interact. energy: -0.087 local terms energy: -150.933434 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -515.073882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.073882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.732281 (E_RNA) where: Base-Base interactions energy: -359.640 where: short stacking energy: -136.184 Base-Backbone interact. energy: -0.353 local terms energy: -155.739788 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -510.818284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.818284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.230615 (E_RNA) where: Base-Base interactions energy: -364.946 where: short stacking energy: -144.720 Base-Backbone interact. energy: -0.090 local terms energy: -146.738182 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -515.090292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.090292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.519856 (E_RNA) where: Base-Base interactions energy: -368.083 where: short stacking energy: -141.310 Base-Backbone interact. energy: -0.046 local terms energy: -148.390557 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -499.569473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.569473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.636555 (E_RNA) where: Base-Base interactions energy: -355.764 where: short stacking energy: -142.484 Base-Backbone interact. energy: -0.083 local terms energy: -146.362984 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -475.398020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.398020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.889767 (E_RNA) where: Base-Base interactions energy: -339.666 where: short stacking energy: -123.687 Base-Backbone interact. energy: -0.103 local terms energy: -136.121505 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -44.119 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: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -559.779524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.779524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.980295 (E_RNA) where: Base-Base interactions energy: -395.058 where: short stacking energy: -154.292 Base-Backbone interact. energy: -0.003 local terms energy: -164.919702 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -48.864 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: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -554.834987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.834987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.596073 (E_RNA) where: Base-Base interactions energy: -392.212 where: short stacking energy: -156.447 Base-Backbone interact. energy: -0.012 local terms energy: -163.371879 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -535.974419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.974419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.276447 (E_RNA) where: Base-Base interactions energy: -381.788 where: short stacking energy: -147.635 Base-Backbone interact. energy: -0.006 local terms energy: -154.678317 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -541.573862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.573862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.868321 (E_RNA) where: Base-Base interactions energy: -389.005 where: short stacking energy: -154.074 Base-Backbone interact. energy: -0.142 local terms energy: -152.720594 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -536.569469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.569469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.738465 (E_RNA) where: Base-Base interactions energy: -380.831 where: short stacking energy: -150.131 Base-Backbone interact. energy: -0.104 local terms energy: -155.804103 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -49.027 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: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -519.326290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.326290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.685744 (E_RNA) where: Base-Base interactions energy: -369.951 where: short stacking energy: -141.479 Base-Backbone interact. energy: -0.042 local terms energy: -149.692419 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -46.459 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: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -526.283430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.283430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.745522 (E_RNA) where: Base-Base interactions energy: -379.147 where: short stacking energy: -148.339 Base-Backbone interact. energy: -0.022 local terms energy: -150.531341 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.955 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -504.293286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.293286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.184068 (E_RNA) where: Base-Base interactions energy: -361.044 where: short stacking energy: -145.027 Base-Backbone interact. energy: 0.245 local terms energy: -144.384730 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -45.921 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: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -495.411076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.411076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.300074 (E_RNA) where: Base-Base interactions energy: -352.696 where: short stacking energy: -133.613 Base-Backbone interact. energy: 1.965 local terms energy: -145.569268 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -42.874 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: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -495.599801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.599801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.927154 (E_RNA) where: Base-Base interactions energy: -345.178 where: short stacking energy: -132.070 Base-Backbone interact. energy: -0.898 local terms energy: -151.187981 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -563.703528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.703528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.833951 (E_RNA) where: Base-Base interactions energy: -397.215 where: short stacking energy: -159.190 Base-Backbone interact. energy: -0.001 local terms energy: -167.590665 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -556.262848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.262848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.425741 (E_RNA) where: Base-Base interactions energy: -395.463 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.144 local terms energy: -160.818368 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -533.205051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.205051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.329327 (E_RNA) where: Base-Base interactions energy: -381.786 where: short stacking energy: -152.895 Base-Backbone interact. energy: -0.043 local terms energy: -151.500060 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -45.233 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: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -551.124767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.124767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.216172 (E_RNA) where: Base-Base interactions energy: -392.542 where: short stacking energy: -153.780 Base-Backbone interact. energy: -0.000 local terms energy: -158.673651 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -46.973 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: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -527.704376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.704376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.509152 (E_RNA) where: Base-Base interactions energy: -382.923 where: short stacking energy: -149.535 Base-Backbone interact. energy: -0.159 local terms energy: -145.426677 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -517.098473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.098473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.505402 (E_RNA) where: Base-Base interactions energy: -376.477 where: short stacking energy: -148.655 Base-Backbone interact. energy: -0.152 local terms energy: -140.876522 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -45.257 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: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -518.644272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.644272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.777186 (E_RNA) where: Base-Base interactions energy: -378.314 where: short stacking energy: -149.170 Base-Backbone interact. energy: -0.176 local terms energy: -143.166305 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.879 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -499.439803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.439803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.878912 (E_RNA) where: Base-Base interactions energy: -367.440 where: short stacking energy: -139.827 Base-Backbone interact. energy: -0.013 local terms energy: -132.425625 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -47.330 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: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -516.955297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.955297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.316853 (E_RNA) where: Base-Base interactions energy: -366.062 where: short stacking energy: -139.401 Base-Backbone interact. energy: 1.371 local terms energy: -152.625338 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -46.224 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: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -479.756802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.756802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.136252 (E_RNA) where: Base-Base interactions energy: -353.160 where: short stacking energy: -130.691 Base-Backbone interact. energy: -0.022 local terms energy: -126.954417 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -43.836 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: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -560.290709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.290709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.542627 (E_RNA) where: Base-Base interactions energy: -392.248 where: short stacking energy: -153.240 Base-Backbone interact. energy: -0.001 local terms energy: -168.293054 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -49.042 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: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -560.289042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.289042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.578862 (E_RNA) where: Base-Base interactions energy: -397.940 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.009 local terms energy: -162.629195 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -50.899 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: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -549.360518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.360518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.623808 (E_RNA) where: Base-Base interactions energy: -390.628 where: short stacking energy: -154.590 Base-Backbone interact. energy: -0.141 local terms energy: -158.854778 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -516.053847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.053847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.642505 (E_RNA) where: Base-Base interactions energy: -365.785 where: short stacking energy: -139.051 Base-Backbone interact. energy: -0.012 local terms energy: -150.845594 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -520.342044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.342044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.482157 (E_RNA) where: Base-Base interactions energy: -371.795 where: short stacking energy: -144.093 Base-Backbone interact. energy: -0.320 local terms energy: -148.366726 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -47.773 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: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -522.060292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.060292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.296159 (E_RNA) where: Base-Base interactions energy: -374.581 where: short stacking energy: -148.622 Base-Backbone interact. energy: -0.457 local terms energy: -147.475613 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -507.545464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.545464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.351548 (E_RNA) where: Base-Base interactions energy: -366.969 where: short stacking energy: -141.229 Base-Backbone interact. energy: -0.302 local terms energy: -141.080303 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -497.149028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.149028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.570166 (E_RNA) where: Base-Base interactions energy: -361.357 where: short stacking energy: -143.599 Base-Backbone interact. energy: -0.133 local terms energy: -136.080716 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -43.317 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: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -499.782357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.782357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.081003 (E_RNA) where: Base-Base interactions energy: -353.955 where: short stacking energy: -137.885 Base-Backbone interact. energy: -0.016 local terms energy: -146.109600 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -474.469564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.469564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.835735 (E_RNA) where: Base-Base interactions energy: -344.165 where: short stacking energy: -129.809 Base-Backbone interact. energy: -0.028 local terms energy: -130.642647 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -44.642 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: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -555.363570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.363570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.577401 (E_RNA) where: Base-Base interactions energy: -388.325 where: short stacking energy: -154.203 Base-Backbone interact. energy: -0.290 local terms energy: -166.962666 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -48.089 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: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -559.094477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.094477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.430726 (E_RNA) where: Base-Base interactions energy: -394.487 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.001 local terms energy: -164.942875 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -548.661858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.661858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.897035 (E_RNA) where: Base-Base interactions energy: -390.464 where: short stacking energy: -159.027 Base-Backbone interact. energy: -0.258 local terms energy: -158.174753 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -524.076814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.076814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.377121 (E_RNA) where: Base-Base interactions energy: -368.164 where: short stacking energy: -143.645 Base-Backbone interact. energy: -0.143 local terms energy: -156.069765 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -520.144454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.144454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.512000 (E_RNA) where: Base-Base interactions energy: -375.453 where: short stacking energy: -151.963 Base-Backbone interact. energy: -0.176 local terms energy: -144.882434 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -45.913 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: 419 Temperature: 1.150000 Total energy: -512.400780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.400780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.778451 (E_RNA) where: Base-Base interactions energy: -379.411 where: short stacking energy: -149.661 Base-Backbone interact. energy: -0.004 local terms energy: -133.605207 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -523.321200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.321200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.711865 (E_RNA) where: Base-Base interactions energy: -366.266 where: short stacking energy: -144.644 Base-Backbone interact. energy: -0.021 local terms energy: -157.682843 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -516.673121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.673121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.128149 (E_RNA) where: Base-Base interactions energy: -375.495 where: short stacking energy: -148.869 Base-Backbone interact. energy: -0.105 local terms energy: -141.528109 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -52.083 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: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -494.279486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.279486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.735702 (E_RNA) where: Base-Base interactions energy: -359.863 where: short stacking energy: -140.146 Base-Backbone interact. energy: -0.009 local terms energy: -134.863618 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -42.656 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: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -487.050011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.050011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.776713 (E_RNA) where: Base-Base interactions energy: -350.824 where: short stacking energy: -134.087 Base-Backbone interact. energy: -0.289 local terms energy: -136.664532 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -43.823 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: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -559.298685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.298685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.953545 (E_RNA) where: Base-Base interactions energy: -384.064 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.017 local terms energy: -175.872740 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -50.641 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: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -551.182215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.182215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.403167 (E_RNA) where: Base-Base interactions energy: -394.736 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.021 local terms energy: -156.816144 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -542.115879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.115879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.221999 (E_RNA) where: Base-Base interactions energy: -378.501 where: short stacking energy: -152.403 Base-Backbone interact. energy: -0.010 local terms energy: -163.711483 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -50.319 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: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -524.445333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.445333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.716638 (E_RNA) where: Base-Base interactions energy: -373.994 where: short stacking energy: -141.186 Base-Backbone interact. energy: -0.042 local terms energy: -150.680718 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -46.711 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: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -532.043639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.043639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.294585 (E_RNA) where: Base-Base interactions energy: -377.130 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.003 local terms energy: -155.161566 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -520.316093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.316093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.729570 (E_RNA) where: Base-Base interactions energy: -381.377 where: short stacking energy: -158.715 Base-Backbone interact. energy: -0.002 local terms energy: -140.810909 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -513.904761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.904761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.188943 (E_RNA) where: Base-Base interactions energy: -376.571 where: short stacking energy: -146.258 Base-Backbone interact. energy: -0.047 local terms energy: -138.179513 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -509.575883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.575883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.282402 (E_RNA) where: Base-Base interactions energy: -363.037 where: short stacking energy: -148.694 Base-Backbone interact. energy: -0.001 local terms energy: -148.283243 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -501.944720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.944720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.448785 (E_RNA) where: Base-Base interactions energy: -363.196 where: short stacking energy: -143.160 Base-Backbone interact. energy: -0.017 local terms energy: -139.235339 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -511.801643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.801643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.243298 (E_RNA) where: Base-Base interactions energy: -359.799 where: short stacking energy: -132.920 Base-Backbone interact. energy: -0.000 local terms energy: -152.443915 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -45.737 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: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -553.727526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.727526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.976311 (E_RNA) where: Base-Base interactions energy: -389.513 where: short stacking energy: -154.529 Base-Backbone interact. energy: -0.465 local terms energy: -163.998346 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -48.093 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: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -554.067607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.067607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.427516 (E_RNA) where: Base-Base interactions energy: -394.762 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.018 local terms energy: -159.647445 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -549.783170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.783170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.980966 (E_RNA) where: Base-Base interactions energy: -389.782 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.008 local terms energy: -162.995136 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.804 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -535.763364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.763364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.421638 (E_RNA) where: Base-Base interactions energy: -386.086 where: short stacking energy: -149.652 Base-Backbone interact. energy: -0.171 local terms energy: -150.164427 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -49.163 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: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -519.665403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.665403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.993160 (E_RNA) where: Base-Base interactions energy: -366.217 where: short stacking energy: -146.711 Base-Backbone interact. energy: -0.190 local terms energy: -153.586778 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -46.592 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: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -524.100998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.100998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.519837 (E_RNA) where: Base-Base interactions energy: -378.750 where: short stacking energy: -151.668 Base-Backbone interact. energy: -0.001 local terms energy: -146.000290 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -517.825573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.825573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.960791 (E_RNA) where: Base-Base interactions energy: -382.677 where: short stacking energy: -150.847 Base-Backbone interact. energy: -0.005 local terms energy: -135.279299 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -46.564 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: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -498.697645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.697645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.074729 (E_RNA) where: Base-Base interactions energy: -358.461 where: short stacking energy: -142.692 Base-Backbone interact. energy: -0.005 local terms energy: -141.232143 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -486.263897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.263897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.755232 (E_RNA) where: Base-Base interactions energy: -354.241 where: short stacking energy: -136.662 Base-Backbone interact. energy: -0.252 local terms energy: -132.261867 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -43.348 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: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -490.435082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.435082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.147805 (E_RNA) where: Base-Base interactions energy: -361.832 where: short stacking energy: -139.349 Base-Backbone interact. energy: -0.679 local terms energy: -128.636708 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -43.270 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: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -555.835553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.835553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.016645 (E_RNA) where: Base-Base interactions energy: -385.054 where: short stacking energy: -153.154 Base-Backbone interact. energy: -0.128 local terms energy: -170.834547 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -50.481 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: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -551.096416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.096416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.589185 (E_RNA) where: Base-Base interactions energy: -390.631 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.027 local terms energy: -160.930857 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -552.635084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.635084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.866581 (E_RNA) where: Base-Base interactions energy: -383.340 where: short stacking energy: -150.445 Base-Backbone interact. energy: -0.320 local terms energy: -169.206940 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -538.262237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.262237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.806758 (E_RNA) where: Base-Base interactions energy: -385.513 where: short stacking energy: -155.945 Base-Backbone interact. energy: -0.002 local terms energy: -153.291790 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -50.475 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: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -530.472522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.472522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.745451 (E_RNA) where: Base-Base interactions energy: -375.220 where: short stacking energy: -139.239 Base-Backbone interact. energy: -0.268 local terms energy: -156.302541 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -519.467913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.467913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.162801 (E_RNA) where: Base-Base interactions energy: -376.898 where: short stacking energy: -147.461 Base-Backbone interact. energy: -0.001 local terms energy: -143.583480 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -512.046583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.046583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.492698 (E_RNA) where: Base-Base interactions energy: -374.654 where: short stacking energy: -149.931 Base-Backbone interact. energy: -0.009 local terms energy: -137.829308 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -47.855 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: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -490.871899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.871899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.401952 (E_RNA) where: Base-Base interactions energy: -361.924 where: short stacking energy: -131.839 Base-Backbone interact. energy: 0.115 local terms energy: -129.615636 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -495.421500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.421500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.184196 (E_RNA) where: Base-Base interactions energy: -369.116 where: short stacking energy: -144.599 Base-Backbone interact. energy: -0.001 local terms energy: -131.638132 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.571 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -487.365727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.365727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.027194 (E_RNA) where: Base-Base interactions energy: -353.481 where: short stacking energy: -137.698 Base-Backbone interact. energy: 0.204 local terms energy: -134.749843 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -50.319 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: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -561.570712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.570712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.635452 (E_RNA) where: Base-Base interactions energy: -393.571 where: short stacking energy: -154.275 Base-Backbone interact. energy: -0.003 local terms energy: -168.060857 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -50.776 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: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -554.294215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.294215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.606273 (E_RNA) where: Base-Base interactions energy: -395.021 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.043 local terms energy: -159.542338 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -549.149935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.149935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.759907 (E_RNA) where: Base-Base interactions energy: -395.177 where: short stacking energy: -157.710 Base-Backbone interact. energy: -0.036 local terms energy: -154.546483 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -50.102 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: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -538.128221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.128221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.443876 (E_RNA) where: Base-Base interactions energy: -388.655 where: short stacking energy: -150.232 Base-Backbone interact. energy: -0.124 local terms energy: -150.989588 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -533.098489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.098489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.608383 (E_RNA) where: Base-Base interactions energy: -381.945 where: short stacking energy: -151.287 Base-Backbone interact. energy: -0.580 local terms energy: -151.083575 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -47.693 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: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -518.513777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.513777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.774100 (E_RNA) where: Base-Base interactions energy: -367.808 where: short stacking energy: -145.957 Base-Backbone interact. energy: -0.001 local terms energy: -150.965658 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -45.533 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: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -502.822893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.822893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.151799 (E_RNA) where: Base-Base interactions energy: -360.246 where: short stacking energy: -139.353 Base-Backbone interact. energy: -0.155 local terms energy: -142.750548 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -512.028260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.028260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.281406 (E_RNA) where: Base-Base interactions energy: -374.288 where: short stacking energy: -149.278 Base-Backbone interact. energy: -0.030 local terms energy: -137.963488 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -497.093029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.093029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.621501 (E_RNA) where: Base-Base interactions energy: -360.216 where: short stacking energy: -137.941 Base-Backbone interact. energy: -0.270 local terms energy: -137.135761 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -41.216 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: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -493.628048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.628048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.342492 (E_RNA) where: Base-Base interactions energy: -357.954 where: short stacking energy: -139.302 Base-Backbone interact. energy: -0.086 local terms energy: -136.302666 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -44.107 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: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -559.529894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.529894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.788989 (E_RNA) where: Base-Base interactions energy: -395.229 where: short stacking energy: -158.077 Base-Backbone interact. energy: -0.239 local terms energy: -164.320794 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -50.845 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: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -555.306711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.306711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.642898 (E_RNA) where: Base-Base interactions energy: -392.759 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.014 local terms energy: -162.869366 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -542.760335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.760335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.453676 (E_RNA) where: Base-Base interactions energy: -377.407 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.301 local terms energy: -166.295598 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -541.210398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.210398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.576618 (E_RNA) where: Base-Base interactions energy: -390.970 where: short stacking energy: -155.519 Base-Backbone interact. energy: -0.065 local terms energy: -150.541326 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -532.063674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.063674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.252755 (E_RNA) where: Base-Base interactions energy: -377.006 where: short stacking energy: -150.509 Base-Backbone interact. energy: -0.042 local terms energy: -155.204350 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -518.238279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.238279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.776777 (E_RNA) where: Base-Base interactions energy: -377.330 where: short stacking energy: -141.340 Base-Backbone interact. energy: 1.531 local terms energy: -142.977607 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -48.383 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: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -505.329937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.329937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.968367 (E_RNA) where: Base-Base interactions energy: -365.616 where: short stacking energy: -140.584 Base-Backbone interact. energy: -0.224 local terms energy: -141.255301 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -487.310539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.310539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.109473 (E_RNA) where: Base-Base interactions energy: -349.058 where: short stacking energy: -132.958 Base-Backbone interact. energy: -0.078 local terms energy: -139.523411 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -483.420430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.420430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.045230 (E_RNA) where: Base-Base interactions energy: -353.718 where: short stacking energy: -134.643 Base-Backbone interact. energy: -0.147 local terms energy: -130.180224 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -41.737 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: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -475.253560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.253560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.396783 (E_RNA) where: Base-Base interactions energy: -345.824 where: short stacking energy: -133.735 Base-Backbone interact. energy: 0.316 local terms energy: -131.245269 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -563.136500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.136500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.470806 (E_RNA) where: Base-Base interactions energy: -400.770 where: short stacking energy: -159.536 Base-Backbone interact. energy: -0.002 local terms energy: -162.853031 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -554.858040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.858040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.120456 (E_RNA) where: Base-Base interactions energy: -397.866 where: short stacking energy: -156.692 Base-Backbone interact. energy: -0.001 local terms energy: -157.253216 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -49.071 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: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -547.455617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.455617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.733418 (E_RNA) where: Base-Base interactions energy: -396.827 where: short stacking energy: -159.574 Base-Backbone interact. energy: 0.898 local terms energy: -152.263079 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -545.357774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.357774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.609720 (E_RNA) where: Base-Base interactions energy: -384.868 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.001 local terms energy: -160.741207 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -533.257150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.257150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.330175 (E_RNA) where: Base-Base interactions energy: -385.463 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.002 local terms energy: -147.865557 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -45.136 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: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -533.390929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.390929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.594682 (E_RNA) where: Base-Base interactions energy: -377.950 where: short stacking energy: -152.415 Base-Backbone interact. energy: -0.004 local terms energy: -155.860934 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -516.650399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.650399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.139239 (E_RNA) where: Base-Base interactions energy: -368.226 where: short stacking energy: -142.015 Base-Backbone interact. energy: -0.001 local terms energy: -148.911705 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -495.337806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.337806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.066530 (E_RNA) where: Base-Base interactions energy: -358.027 where: short stacking energy: -137.654 Base-Backbone interact. energy: -0.172 local terms energy: -137.867166 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -492.861926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.861926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.564632 (E_RNA) where: Base-Base interactions energy: -359.940 where: short stacking energy: -132.972 Base-Backbone interact. energy: -0.020 local terms energy: -133.605035 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -485.300711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.300711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.592130 (E_RNA) where: Base-Base interactions energy: -351.855 where: short stacking energy: -133.872 Base-Backbone interact. energy: -0.033 local terms energy: -133.726664 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -558.140135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.140135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.549873 (E_RNA) where: Base-Base interactions energy: -397.232 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.016 local terms energy: -161.301897 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -47.696 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: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -551.088464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.088464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.792528 (E_RNA) where: Base-Base interactions energy: -390.071 where: short stacking energy: -155.102 Base-Backbone interact. energy: -0.243 local terms energy: -161.478105 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -548.130613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.130613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.319189 (E_RNA) where: Base-Base interactions energy: -389.474 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.116 local terms energy: -158.729235 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -49.794 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: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -538.583392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.583392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.929792 (E_RNA) where: Base-Base interactions energy: -382.146 where: short stacking energy: -148.077 Base-Backbone interact. energy: -0.001 local terms energy: -156.783695 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -46.284 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: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -524.805655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.805655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.047341 (E_RNA) where: Base-Base interactions energy: -374.654 where: short stacking energy: -145.583 Base-Backbone interact. energy: -0.359 local terms energy: -150.033427 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -49.774 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: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -509.343255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.343255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.687195 (E_RNA) where: Base-Base interactions energy: -360.313 where: short stacking energy: -149.103 Base-Backbone interact. energy: -0.014 local terms energy: -150.642758 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -516.220385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.220385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.357080 (E_RNA) where: Base-Base interactions energy: -356.814 where: short stacking energy: -135.599 Base-Backbone interact. energy: -0.082 local terms energy: -159.693628 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -505.649123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.649123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.768124 (E_RNA) where: Base-Base interactions energy: -376.425 where: short stacking energy: -157.451 Base-Backbone interact. energy: 0.661 local terms energy: -131.130010 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -482.730158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.730158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.026023 (E_RNA) where: Base-Base interactions energy: -351.169 where: short stacking energy: -132.939 Base-Backbone interact. energy: 0.469 local terms energy: -132.339945 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 0.296 (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: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -478.773862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.773862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.604895 (E_RNA) where: Base-Base interactions energy: -339.860 where: short stacking energy: -131.182 Base-Backbone interact. energy: -0.000 local terms energy: -139.744193 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -43.164 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: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -551.168772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.168772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.278304 (E_RNA) where: Base-Base interactions energy: -394.726 where: short stacking energy: -158.062 Base-Backbone interact. energy: -0.581 local terms energy: -155.970731 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -49.036 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: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -549.193980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.193980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.693588 (E_RNA) where: Base-Base interactions energy: -384.826 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.001 local terms energy: -164.866948 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -552.535999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.535999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.745335 (E_RNA) where: Base-Base interactions energy: -391.779 where: short stacking energy: -154.988 Base-Backbone interact. energy: -0.242 local terms energy: -160.723810 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -537.286289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.286289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.621302 (E_RNA) where: Base-Base interactions energy: -386.359 where: short stacking energy: -154.834 Base-Backbone interact. energy: -0.001 local terms energy: -152.184558 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -531.224070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.224070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.482820 (E_RNA) where: Base-Base interactions energy: -382.542 where: short stacking energy: -153.467 Base-Backbone interact. energy: -0.010 local terms energy: -150.266572 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -528.210604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.210604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.623256 (E_RNA) where: Base-Base interactions energy: -375.845 where: short stacking energy: -152.814 Base-Backbone interact. energy: -0.001 local terms energy: -154.660759 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.884 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -509.113036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.113036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.382537 (E_RNA) where: Base-Base interactions energy: -369.651 where: short stacking energy: -148.397 Base-Backbone interact. energy: -0.002 local terms energy: -139.729348 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -49.332 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: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -502.516981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.516981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.018263 (E_RNA) where: Base-Base interactions energy: -360.905 where: short stacking energy: -138.697 Base-Backbone interact. energy: -0.002 local terms energy: -142.111660 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -483.126581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.126581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.628285 (E_RNA) where: Base-Base interactions energy: -352.124 where: short stacking energy: -139.044 Base-Backbone interact. energy: -0.020 local terms energy: -131.484849 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -485.960057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.960057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.948123 (E_RNA) where: Base-Base interactions energy: -350.037 where: short stacking energy: -129.258 Base-Backbone interact. energy: -0.003 local terms energy: -136.907471 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -557.739896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.739896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.081891 (E_RNA) where: Base-Base interactions energy: -393.030 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.007 local terms energy: -165.045638 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -49.757 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: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -552.300672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.300672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.543406 (E_RNA) where: Base-Base interactions energy: -401.466 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.001 local terms energy: -151.365049 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -551.347350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.347350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.514826 (E_RNA) where: Base-Base interactions energy: -395.313 where: short stacking energy: -153.774 Base-Backbone interact. energy: -0.004 local terms energy: -156.551760 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -535.407183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.407183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.442166 (E_RNA) where: Base-Base interactions energy: -380.471 where: short stacking energy: -151.123 Base-Backbone interact. energy: -0.001 local terms energy: -154.969713 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -523.034795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.034795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.462618 (E_RNA) where: Base-Base interactions energy: -370.498 where: short stacking energy: -146.295 Base-Backbone interact. energy: -0.011 local terms energy: -152.954092 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -44.270 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: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -522.015951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.015951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.184229 (E_RNA) where: Base-Base interactions energy: -375.974 where: short stacking energy: -148.121 Base-Backbone interact. energy: -0.031 local terms energy: -146.178550 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -522.450933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.450933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.792975 (E_RNA) where: Base-Base interactions energy: -376.624 where: short stacking energy: -144.261 Base-Backbone interact. energy: 0.845 local terms energy: -147.013631 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -45.757 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: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -495.415454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.415454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.300668 (E_RNA) where: Base-Base interactions energy: -359.028 where: short stacking energy: -136.661 Base-Backbone interact. energy: 0.334 local terms energy: -137.606955 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -498.246021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.246021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.557103 (E_RNA) where: Base-Base interactions energy: -362.661 where: short stacking energy: -142.090 Base-Backbone interact. energy: -0.001 local terms energy: -139.306962 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.412 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -485.959201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.959201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.440654 (E_RNA) where: Base-Base interactions energy: -340.563 where: short stacking energy: -127.066 Base-Backbone interact. energy: -0.006 local terms energy: -145.872091 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -45.654 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: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -558.987772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.987772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.180126 (E_RNA) where: Base-Base interactions energy: -391.478 where: short stacking energy: -154.765 Base-Backbone interact. energy: 0.165 local terms energy: -167.866982 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -49.204 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: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -551.371747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.371747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.548120 (E_RNA) where: Base-Base interactions energy: -391.606 where: short stacking energy: -153.008 Base-Backbone interact. energy: -0.001 local terms energy: -159.940549 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -48.404 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: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -542.847201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.847201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.983520 (E_RNA) where: Base-Base interactions energy: -378.223 where: short stacking energy: -141.754 Base-Backbone interact. energy: -0.001 local terms energy: -164.759412 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -48.676 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: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -531.542004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.542004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.738263 (E_RNA) where: Base-Base interactions energy: -366.580 where: short stacking energy: -144.094 Base-Backbone interact. energy: -0.001 local terms energy: -165.754316 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -531.872009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.872009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.085827 (E_RNA) where: Base-Base interactions energy: -382.332 where: short stacking energy: -153.118 Base-Backbone interact. energy: -0.019 local terms energy: -149.734717 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -48.883 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: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -534.803191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.803191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.098105 (E_RNA) where: Base-Base interactions energy: -382.897 where: short stacking energy: -154.098 Base-Backbone interact. energy: -0.123 local terms energy: -152.078183 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -49.746 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: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -528.054151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.054151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.853435 (E_RNA) where: Base-Base interactions energy: -381.774 where: short stacking energy: -154.625 Base-Backbone interact. energy: -0.002 local terms energy: -148.318541 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -499.330725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.330725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.627146 (E_RNA) where: Base-Base interactions energy: -365.625 where: short stacking energy: -140.849 Base-Backbone interact. energy: -0.001 local terms energy: -134.000423 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -40.743 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: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -493.975589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.975589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.280158 (E_RNA) where: Base-Base interactions energy: -355.951 where: short stacking energy: -135.705 Base-Backbone interact. energy: -0.232 local terms energy: -138.279569 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -483.541871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.541871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.095130 (E_RNA) where: Base-Base interactions energy: -350.446 where: short stacking energy: -131.060 Base-Backbone interact. energy: -0.089 local terms energy: -136.197472 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.637 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -565.616183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.616183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.966391 (E_RNA) where: Base-Base interactions energy: -393.592 where: short stacking energy: -155.817 Base-Backbone interact. energy: -0.009 local terms energy: -172.365353 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -550.476148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.476148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.847909 (E_RNA) where: Base-Base interactions energy: -385.206 where: short stacking energy: -157.889 Base-Backbone interact. energy: -0.006 local terms energy: -165.635983 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -50.931 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: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -538.801188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.801188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.967363 (E_RNA) where: Base-Base interactions energy: -379.893 where: short stacking energy: -151.944 Base-Backbone interact. energy: -0.027 local terms energy: -159.047741 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -48.995 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: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -537.706908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.706908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.064879 (E_RNA) where: Base-Base interactions energy: -377.097 where: short stacking energy: -143.987 Base-Backbone interact. energy: -0.003 local terms energy: -160.964662 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -48.956 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: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -532.810937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.810937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.924974 (E_RNA) where: Base-Base interactions energy: -379.840 where: short stacking energy: -140.300 Base-Backbone interact. energy: -0.286 local terms energy: -152.799610 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -513.129670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.129670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.067996 (E_RNA) where: Base-Base interactions energy: -370.004 where: short stacking energy: -143.304 Base-Backbone interact. energy: 1.520 local terms energy: -145.584501 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -509.484697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.484697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.833581 (E_RNA) where: Base-Base interactions energy: -376.855 where: short stacking energy: -148.947 Base-Backbone interact. energy: -0.003 local terms energy: -132.975347 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -488.179502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.179502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.843829 (E_RNA) where: Base-Base interactions energy: -369.933 where: short stacking energy: -144.682 Base-Backbone interact. energy: -0.019 local terms energy: -118.891194 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -45.646 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: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -495.421104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.421104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.119126 (E_RNA) where: Base-Base interactions energy: -356.717 where: short stacking energy: -134.860 Base-Backbone interact. energy: -0.015 local terms energy: -140.900785 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -475.911349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.911349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.148969 (E_RNA) where: Base-Base interactions energy: -352.187 where: short stacking energy: -127.409 Base-Backbone interact. energy: -0.513 local terms energy: -124.449117 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -45.371 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: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -556.384416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.384416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.610643 (E_RNA) where: Base-Base interactions energy: -398.428 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.000 local terms energy: -158.182730 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -51.486 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: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -549.954851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.954851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.382499 (E_RNA) where: Base-Base interactions energy: -391.457 where: short stacking energy: -158.513 Base-Backbone interact. energy: -0.003 local terms energy: -159.212942 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -552.332497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.332497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.762985 (E_RNA) where: Base-Base interactions energy: -385.555 where: short stacking energy: -156.912 Base-Backbone interact. energy: 1.404 local terms energy: -168.612236 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -49.706 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: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -553.390099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.390099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.816526 (E_RNA) where: Base-Base interactions energy: -396.212 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.001 local terms energy: -157.603152 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -520.886266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.886266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.388599 (E_RNA) where: Base-Base interactions energy: -376.352 where: short stacking energy: -152.608 Base-Backbone interact. energy: -0.042 local terms energy: -144.994612 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -529.795758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.795758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.093009 (E_RNA) where: Base-Base interactions energy: -380.824 where: short stacking energy: -148.103 Base-Backbone interact. energy: -0.001 local terms energy: -149.267714 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -516.721821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.721821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.160958 (E_RNA) where: Base-Base interactions energy: -364.125 where: short stacking energy: -143.418 Base-Backbone interact. energy: -0.002 local terms energy: -153.747091 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -494.576124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.576124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.370300 (E_RNA) where: Base-Base interactions energy: -358.883 where: short stacking energy: -135.134 Base-Backbone interact. energy: -0.162 local terms energy: -136.325240 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -479.490691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.490691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.203991 (E_RNA) where: Base-Base interactions energy: -346.215 where: short stacking energy: -124.383 Base-Backbone interact. energy: -0.093 local terms energy: -133.896701 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -465.667085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.667085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.267369 (E_RNA) where: Base-Base interactions energy: -346.444 where: short stacking energy: -129.311 Base-Backbone interact. energy: -0.466 local terms energy: -119.940779 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -4.408 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -553.885743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.885743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.023328 (E_RNA) where: Base-Base interactions energy: -389.149 where: short stacking energy: -154.477 Base-Backbone interact. energy: -0.007 local terms energy: -164.866900 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -49.646 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: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -554.949653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.949653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.542862 (E_RNA) where: Base-Base interactions energy: -384.804 where: short stacking energy: -158.882 Base-Backbone interact. energy: -0.625 local terms energy: -170.114355 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -544.761218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.761218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.211883 (E_RNA) where: Base-Base interactions energy: -385.446 where: short stacking energy: -155.438 Base-Backbone interact. energy: -0.002 local terms energy: -159.763079 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -534.233367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.233367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.746621 (E_RNA) where: Base-Base interactions energy: -386.223 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.013 local terms energy: -148.510060 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -531.621433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.621433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.973496 (E_RNA) where: Base-Base interactions energy: -376.160 where: short stacking energy: -147.660 Base-Backbone interact. energy: -0.704 local terms energy: -155.110357 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -46.165 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: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -512.125150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.125150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.788482 (E_RNA) where: Base-Base interactions energy: -374.613 where: short stacking energy: -150.778 Base-Backbone interact. energy: -0.004 local terms energy: -138.171791 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -42.808 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: 432 Temperature: 1.200000 Total energy: -518.764855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.764855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.840066 (E_RNA) where: Base-Base interactions energy: -376.607 where: short stacking energy: -150.893 Base-Backbone interact. energy: -0.002 local terms energy: -145.838215 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.607 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -501.379388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.379388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.503922 (E_RNA) where: Base-Base interactions energy: -365.789 where: short stacking energy: -133.694 Base-Backbone interact. energy: -0.160 local terms energy: -135.555318 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -45.336 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: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -498.006989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.006989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.513411 (E_RNA) where: Base-Base interactions energy: -357.502 where: short stacking energy: -134.487 Base-Backbone interact. energy: -0.002 local terms energy: -142.161630 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -480.583741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.583741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.065309 (E_RNA) where: Base-Base interactions energy: -347.697 where: short stacking energy: -126.278 Base-Backbone interact. energy: -0.040 local terms energy: -133.892151 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -558.218451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.218451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.449792 (E_RNA) where: Base-Base interactions energy: -389.631 where: short stacking energy: -153.992 Base-Backbone interact. energy: -0.015 local terms energy: -169.854401 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -557.648973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.648973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.788127 (E_RNA) where: Base-Base interactions energy: -386.817 where: short stacking energy: -151.373 Base-Backbone interact. energy: -0.002 local terms energy: -170.969044 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -551.530281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.530281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.099862 (E_RNA) where: Base-Base interactions energy: -385.793 where: short stacking energy: -151.482 Base-Backbone interact. energy: -0.294 local terms energy: -166.012721 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -542.876337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.876337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.548954 (E_RNA) where: Base-Base interactions energy: -387.918 where: short stacking energy: -158.202 Base-Backbone interact. energy: -0.280 local terms energy: -155.350436 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -532.952847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.952847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.972631 (E_RNA) where: Base-Base interactions energy: -382.123 where: short stacking energy: -155.330 Base-Backbone interact. energy: -0.001 local terms energy: -150.848776 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -49.793 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: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -526.004189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.004189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.313134 (E_RNA) where: Base-Base interactions energy: -375.018 where: short stacking energy: -142.911 Base-Backbone interact. energy: -0.058 local terms energy: -154.460471 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -502.841831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.841831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.507636 (E_RNA) where: Base-Base interactions energy: -363.369 where: short stacking energy: -140.119 Base-Backbone interact. energy: -0.104 local terms energy: -140.035043 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -46.072 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: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -504.761275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.761275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.905816 (E_RNA) where: Base-Base interactions energy: -350.339 where: short stacking energy: -128.772 Base-Backbone interact. energy: -0.008 local terms energy: -154.558217 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -44.744 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: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -482.872380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.872380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.772903 (E_RNA) where: Base-Base interactions energy: -358.305 where: short stacking energy: -138.258 Base-Backbone interact. energy: -0.635 local terms energy: -124.832834 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -483.624896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.624896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.971677 (E_RNA) where: Base-Base interactions energy: -351.885 where: short stacking energy: -129.462 Base-Backbone interact. energy: 0.363 local terms energy: -134.114266 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -570.823412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.823412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.923836 (E_RNA) where: Base-Base interactions energy: -410.128 where: short stacking energy: -164.272 Base-Backbone interact. energy: -0.020 local terms energy: -160.775761 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -558.009840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.009840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.039389 (E_RNA) where: Base-Base interactions energy: -394.008 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.005 local terms energy: -164.436209 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -545.250260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.250260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.517389 (E_RNA) where: Base-Base interactions energy: -387.514 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.002 local terms energy: -158.001300 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -49.574 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: 434 Temperature: 1.050000 Total energy: -540.865571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.865571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.164601 (E_RNA) where: Base-Base interactions energy: -387.676 where: short stacking energy: -150.863 Base-Backbone interact. energy: -0.001 local terms energy: -153.487106 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -45.961 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: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -520.104405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.104405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.401690 (E_RNA) where: Base-Base interactions energy: -369.554 where: short stacking energy: -143.722 Base-Backbone interact. energy: -0.044 local terms energy: -151.033028 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -521.853921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.853921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.493684 (E_RNA) where: Base-Base interactions energy: -381.650 where: short stacking energy: -152.519 Base-Backbone interact. energy: -0.003 local terms energy: -140.840909 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -508.572237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.572237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.075786 (E_RNA) where: Base-Base interactions energy: -366.687 where: short stacking energy: -140.422 Base-Backbone interact. energy: -0.003 local terms energy: -142.386272 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -45.047 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: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -508.564421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.564421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.660410 (E_RNA) where: Base-Base interactions energy: -362.762 where: short stacking energy: -134.116 Base-Backbone interact. energy: -0.002 local terms energy: -146.237576 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -497.564986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.564986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.045724 (E_RNA) where: Base-Base interactions energy: -360.619 where: short stacking energy: -139.691 Base-Backbone interact. energy: -0.018 local terms energy: -138.758945 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -489.263045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.263045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.296100 (E_RNA) where: Base-Base interactions energy: -355.568 where: short stacking energy: -144.157 Base-Backbone interact. energy: -0.013 local terms energy: -134.715033 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -554.729804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.729804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.773475 (E_RNA) where: Base-Base interactions energy: -392.747 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.006 local terms energy: -162.020595 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -561.154978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.154978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.239530 (E_RNA) where: Base-Base interactions energy: -393.872 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.007 local terms energy: -167.360595 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -48.661 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: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -550.785558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.785558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.197082 (E_RNA) where: Base-Base interactions energy: -395.960 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.007 local terms energy: -155.230064 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -49.353 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: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -544.709246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.709246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.162763 (E_RNA) where: Base-Base interactions energy: -384.001 where: short stacking energy: -154.212 Base-Backbone interact. energy: -0.019 local terms energy: -161.142829 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -49.247 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: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -540.366357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.366357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.958192 (E_RNA) where: Base-Base interactions energy: -384.541 where: short stacking energy: -150.129 Base-Backbone interact. energy: -0.000 local terms energy: -156.657060 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -509.703701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.703701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.944453 (E_RNA) where: Base-Base interactions energy: -360.700 where: short stacking energy: -132.152 Base-Backbone interact. energy: -0.033 local terms energy: -149.375446 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -520.879337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.879337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.402967 (E_RNA) where: Base-Base interactions energy: -372.941 where: short stacking energy: -147.600 Base-Backbone interact. energy: -0.136 local terms energy: -148.325521 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -45.299 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: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -507.242807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.242807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.465873 (E_RNA) where: Base-Base interactions energy: -369.609 where: short stacking energy: -146.670 Base-Backbone interact. energy: -0.002 local terms energy: -137.854398 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -48.887 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: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -492.879009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.879009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.686885 (E_RNA) where: Base-Base interactions energy: -363.947 where: short stacking energy: -140.353 Base-Backbone interact. energy: -0.013 local terms energy: -130.012547 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -470.229196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.229196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.107397 (E_RNA) where: Base-Base interactions energy: -340.934 where: short stacking energy: -126.987 Base-Backbone interact. energy: -0.024 local terms energy: -130.149166 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -545.419647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.419647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.509145 (E_RNA) where: Base-Base interactions energy: -385.429 where: short stacking energy: -147.329 Base-Backbone interact. energy: -0.001 local terms energy: -160.078888 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -47.245 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: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -544.775135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.775135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.139288 (E_RNA) where: Base-Base interactions energy: -390.875 where: short stacking energy: -152.640 Base-Backbone interact. energy: -0.005 local terms energy: -154.917155 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -543.157663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.157663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.559350 (E_RNA) where: Base-Base interactions energy: -382.485 where: short stacking energy: -151.081 Base-Backbone interact. energy: 0.349 local terms energy: -161.424070 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -541.666003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.666003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.205119 (E_RNA) where: Base-Base interactions energy: -383.753 where: short stacking energy: -150.460 Base-Backbone interact. energy: -0.208 local terms energy: -158.244419 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -548.275685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.275685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.106650 (E_RNA) where: Base-Base interactions energy: -386.815 where: short stacking energy: -152.661 Base-Backbone interact. energy: -0.004 local terms energy: -162.716035 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -516.218646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.218646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.733968 (E_RNA) where: Base-Base interactions energy: -380.419 where: short stacking energy: -146.399 Base-Backbone interact. energy: -0.003 local terms energy: -137.056896 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -525.467418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.467418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.666281 (E_RNA) where: Base-Base interactions energy: -373.267 where: short stacking energy: -145.600 Base-Backbone interact. energy: -0.002 local terms energy: -152.397195 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -49.768 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: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -514.723281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.723281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.831363 (E_RNA) where: Base-Base interactions energy: -380.011 where: short stacking energy: -146.266 Base-Backbone interact. energy: 0.771 local terms energy: -135.736870 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -482.625576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.625576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.516629 (E_RNA) where: Base-Base interactions energy: -347.669 where: short stacking energy: -131.981 Base-Backbone interact. energy: -0.001 local terms energy: -135.846886 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -491.195848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.195848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.673455 (E_RNA) where: Base-Base interactions energy: -364.384 where: short stacking energy: -132.767 Base-Backbone interact. energy: 0.039 local terms energy: -127.329040 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -46.897 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: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -559.345029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.345029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.571853 (E_RNA) where: Base-Base interactions energy: -395.162 where: short stacking energy: -157.421 Base-Backbone interact. energy: -0.371 local terms energy: -164.038333 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -559.134877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.134877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.342177 (E_RNA) where: Base-Base interactions energy: -399.433 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.168 local terms energy: -159.741474 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -50.939 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: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -534.127060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.127060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.353800 (E_RNA) where: Base-Base interactions energy: -378.268 where: short stacking energy: -150.625 Base-Backbone interact. energy: -0.004 local terms energy: -156.158668 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -539.615828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.615828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.508684 (E_RNA) where: Base-Base interactions energy: -396.426 where: short stacking energy: -160.400 Base-Backbone interact. energy: -0.036 local terms energy: -144.260866 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -536.630522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.630522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.024103 (E_RNA) where: Base-Base interactions energy: -387.525 where: short stacking energy: -155.289 Base-Backbone interact. energy: 2.148 local terms energy: -152.135007 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -508.515530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.515530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.778106 (E_RNA) where: Base-Base interactions energy: -371.209 where: short stacking energy: -141.716 Base-Backbone interact. energy: -0.008 local terms energy: -137.561010 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -47.095 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: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -492.479918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.479918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.118506 (E_RNA) where: Base-Base interactions energy: -345.098 where: short stacking energy: -126.058 Base-Backbone interact. energy: -0.037 local terms energy: -147.983146 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -40.990 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: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -513.455719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.455719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.726501 (E_RNA) where: Base-Base interactions energy: -374.028 where: short stacking energy: -143.730 Base-Backbone interact. energy: -0.002 local terms energy: -139.696423 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -48.013 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: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -497.872486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.872486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.940046 (E_RNA) where: Base-Base interactions energy: -359.549 where: short stacking energy: -138.410 Base-Backbone interact. energy: -0.014 local terms energy: -138.377398 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -46.497 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: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -493.867576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.867576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.548299 (E_RNA) where: Base-Base interactions energy: -359.996 where: short stacking energy: -133.388 Base-Backbone interact. energy: -0.030 local terms energy: -134.521976 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -45.275 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: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -570.118506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.118506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.363517 (E_RNA) where: Base-Base interactions energy: -398.266 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.020 local terms energy: -172.077586 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -52.706 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: 438 Temperature: 0.950000 Total energy: -559.151467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.151467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.379891 (E_RNA) where: Base-Base interactions energy: -392.540 where: short stacking energy: -157.866 Base-Backbone interact. energy: -0.073 local terms energy: -166.766659 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -534.702252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.702252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.762529 (E_RNA) where: Base-Base interactions energy: -383.152 where: short stacking energy: -151.183 Base-Backbone interact. energy: -0.015 local terms energy: -152.192210 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.060 (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: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -532.390691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.390691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.629762 (E_RNA) where: Base-Base interactions energy: -374.039 where: short stacking energy: -148.740 Base-Backbone interact. energy: -0.000 local terms energy: -158.590676 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -520.477070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.477070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.985995 (E_RNA) where: Base-Base interactions energy: -374.578 where: short stacking energy: -146.617 Base-Backbone interact. energy: -0.034 local terms energy: -146.375557 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -526.442276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.442276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.265116 (E_RNA) where: Base-Base interactions energy: -378.126 where: short stacking energy: -153.829 Base-Backbone interact. energy: -0.064 local terms energy: -149.075041 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -509.146277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.146277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.492492 (E_RNA) where: Base-Base interactions energy: -371.026 where: short stacking energy: -141.320 Base-Backbone interact. energy: -0.149 local terms energy: -138.317258 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -45.571 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: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -499.514318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.514318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.232663 (E_RNA) where: Base-Base interactions energy: -363.926 where: short stacking energy: -125.191 Base-Backbone interact. energy: -0.005 local terms energy: -136.485937 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -491.217701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.217701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.574323 (E_RNA) where: Base-Base interactions energy: -355.699 where: short stacking energy: -141.965 Base-Backbone interact. energy: -0.016 local terms energy: -136.845576 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -42.223 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -490.398490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.398490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.961498 (E_RNA) where: Base-Base interactions energy: -352.190 where: short stacking energy: -138.223 Base-Backbone interact. energy: -0.261 local terms energy: -138.992731 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -557.717396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.717396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.123729 (E_RNA) where: Base-Base interactions energy: -392.671 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.435 local terms energy: -165.017035 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -551.643919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.643919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.059565 (E_RNA) where: Base-Base interactions energy: -390.968 where: short stacking energy: -156.184 Base-Backbone interact. energy: -0.003 local terms energy: -161.088469 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -550.479630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.479630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.822452 (E_RNA) where: Base-Base interactions energy: -390.154 where: short stacking energy: -155.156 Base-Backbone interact. energy: -0.001 local terms energy: -161.218244 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -530.012047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.012047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.629316 (E_RNA) where: Base-Base interactions energy: -372.721 where: short stacking energy: -140.317 Base-Backbone interact. energy: 0.057 local terms energy: -157.964875 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -521.303803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.303803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.907765 (E_RNA) where: Base-Base interactions energy: -378.215 where: short stacking energy: -145.720 Base-Backbone interact. energy: -0.004 local terms energy: -143.689429 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -526.672655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.672655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.454190 (E_RNA) where: Base-Base interactions energy: -376.330 where: short stacking energy: -150.025 Base-Backbone interact. energy: -0.004 local terms energy: -151.120338 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -520.295068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.295068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.791189 (E_RNA) where: Base-Base interactions energy: -373.223 where: short stacking energy: -141.089 Base-Backbone interact. energy: -0.007 local terms energy: -147.561923 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -46.363 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: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -499.885779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.885779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.529857 (E_RNA) where: Base-Base interactions energy: -366.273 where: short stacking energy: -133.412 Base-Backbone interact. energy: -0.064 local terms energy: -134.192864 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -44.182 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: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -502.660931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.660931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.135435 (E_RNA) where: Base-Base interactions energy: -365.390 where: short stacking energy: -146.981 Base-Backbone interact. energy: 0.029 local terms energy: -139.045574 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -484.810374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.810374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.615300 (E_RNA) where: Base-Base interactions energy: -347.053 where: short stacking energy: -137.928 Base-Backbone interact. energy: -0.010 local terms energy: -138.552848 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -9.907 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -559.258779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.258779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.566812 (E_RNA) where: Base-Base interactions energy: -397.649 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.047 local terms energy: -162.559483 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -546.216252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.216252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.648714 (E_RNA) where: Base-Base interactions energy: -387.447 where: short stacking energy: -153.775 Base-Backbone interact. energy: -0.001 local terms energy: -159.843141 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.432 (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: 440 Temperature: 1.000000 Total energy: -542.179055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.179055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.304167 (E_RNA) where: Base-Base interactions energy: -391.516 where: short stacking energy: -160.947 Base-Backbone interact. energy: -0.001 local terms energy: -150.787718 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -534.516726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.516726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.109615 (E_RNA) where: Base-Base interactions energy: -386.721 where: short stacking energy: -152.433 Base-Backbone interact. energy: -0.009 local terms energy: -148.379406 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -537.738348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.738348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.117807 (E_RNA) where: Base-Base interactions energy: -385.883 where: short stacking energy: -150.260 Base-Backbone interact. energy: -0.031 local terms energy: -152.204119 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -49.387 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: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -519.451151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.451151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.026507 (E_RNA) where: Base-Base interactions energy: -363.819 where: short stacking energy: -142.313 Base-Backbone interact. energy: -0.238 local terms energy: -155.969226 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -494.361092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.361092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.005200 (E_RNA) where: Base-Base interactions energy: -360.078 where: short stacking energy: -138.152 Base-Backbone interact. energy: -0.023 local terms energy: -134.904235 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -46.960 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: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -504.339601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.339601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.299303 (E_RNA) where: Base-Base interactions energy: -364.058 where: short stacking energy: -143.071 Base-Backbone interact. energy: -0.018 local terms energy: -141.434790 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -503.928984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.928984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.634377 (E_RNA) where: Base-Base interactions energy: -367.151 where: short stacking energy: -148.511 Base-Backbone interact. energy: -0.197 local terms energy: -138.152196 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -468.043960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.043960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.240349 (E_RNA) where: Base-Base interactions energy: -340.606 where: short stacking energy: -127.205 Base-Backbone interact. energy: -0.079 local terms energy: -127.556024 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -40.411 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: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -558.933569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.933569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.373814 (E_RNA) where: Base-Base interactions energy: -396.980 where: short stacking energy: -155.123 Base-Backbone interact. energy: 0.506 local terms energy: -162.900330 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -548.426151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.426151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.577282 (E_RNA) where: Base-Base interactions energy: -390.575 where: short stacking energy: -152.920 Base-Backbone interact. energy: -0.007 local terms energy: -157.995939 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -537.198154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.198154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.268557 (E_RNA) where: Base-Base interactions energy: -390.961 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.036 local terms energy: -146.271607 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -533.134510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.134510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.919876 (E_RNA) where: Base-Base interactions energy: -378.519 where: short stacking energy: -144.386 Base-Backbone interact. energy: -0.005 local terms energy: -156.541070 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -525.070014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.070014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.268171 (E_RNA) where: Base-Base interactions energy: -381.426 where: short stacking energy: -145.339 Base-Backbone interact. energy: -0.240 local terms energy: -143.602235 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -509.507301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.507301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.913813 (E_RNA) where: Base-Base interactions energy: -365.003 where: short stacking energy: -137.123 Base-Backbone interact. energy: -0.285 local terms energy: -144.625721 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -41.827 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: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -510.587552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.587552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.178680 (E_RNA) where: Base-Base interactions energy: -363.663 where: short stacking energy: -138.130 Base-Backbone interact. energy: -0.015 local terms energy: -147.501449 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -505.154900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.154900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.289256 (E_RNA) where: Base-Base interactions energy: -362.859 where: short stacking energy: -140.819 Base-Backbone interact. energy: -0.150 local terms energy: -142.488967 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -509.587348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.587348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.995010 (E_RNA) where: Base-Base interactions energy: -367.666 where: short stacking energy: -145.726 Base-Backbone interact. energy: -0.242 local terms energy: -142.303361 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -474.255242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.255242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.798762 (E_RNA) where: Base-Base interactions energy: -346.392 where: short stacking energy: -128.303 Base-Backbone interact. energy: -0.743 local terms energy: -127.967951 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -550.371397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.371397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.535503 (E_RNA) where: Base-Base interactions energy: -393.285 where: short stacking energy: -154.347 Base-Backbone interact. energy: -0.002 local terms energy: -157.248485 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -49.851 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: 442 Temperature: 0.950000 Total energy: -550.592345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.592345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.811577 (E_RNA) where: Base-Base interactions energy: -388.575 where: short stacking energy: -151.502 Base-Backbone interact. energy: -0.240 local terms energy: -161.997190 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -47.742 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: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -531.904615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.904615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.966536 (E_RNA) where: Base-Base interactions energy: -384.858 where: short stacking energy: -147.088 Base-Backbone interact. energy: -0.175 local terms energy: -146.933844 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -44.764 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: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -534.483422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.483422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.570081 (E_RNA) where: Base-Base interactions energy: -389.238 where: short stacking energy: -155.755 Base-Backbone interact. energy: -0.082 local terms energy: -145.249985 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -45.443 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: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -539.007548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.007548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.127820 (E_RNA) where: Base-Base interactions energy: -381.837 where: short stacking energy: -148.051 Base-Backbone interact. energy: -0.126 local terms energy: -157.165572 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -523.360478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.360478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.886188 (E_RNA) where: Base-Base interactions energy: -367.068 where: short stacking energy: -145.263 Base-Backbone interact. energy: -0.005 local terms energy: -156.840643 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -501.203199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.203199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.611392 (E_RNA) where: Base-Base interactions energy: -361.372 where: short stacking energy: -146.853 Base-Backbone interact. energy: -0.002 local terms energy: -141.317098 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -508.560874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.560874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.516590 (E_RNA) where: Base-Base interactions energy: -368.353 where: short stacking energy: -138.766 Base-Backbone interact. energy: 0.336 local terms energy: -141.499601 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -491.508813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.508813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.769413 (E_RNA) where: Base-Base interactions energy: -358.534 where: short stacking energy: -137.636 Base-Backbone interact. energy: -0.011 local terms energy: -133.395250 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -494.039351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.039351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.562264 (E_RNA) where: Base-Base interactions energy: -362.101 where: short stacking energy: -140.985 Base-Backbone interact. energy: -0.001 local terms energy: -132.460098 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -45.693 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: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -556.458502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.458502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.716610 (E_RNA) where: Base-Base interactions energy: -386.662 where: short stacking energy: -151.961 Base-Backbone interact. energy: -0.240 local terms energy: -170.064250 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -544.538438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.538438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.025799 (E_RNA) where: Base-Base interactions energy: -393.900 where: short stacking energy: -153.113 Base-Backbone interact. energy: -0.038 local terms energy: -151.087451 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -537.494649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.494649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.874420 (E_RNA) where: Base-Base interactions energy: -379.166 where: short stacking energy: -149.513 Base-Backbone interact. energy: -0.028 local terms energy: -158.680348 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -534.053186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.053186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.287652 (E_RNA) where: Base-Base interactions energy: -378.803 where: short stacking energy: -150.671 Base-Backbone interact. energy: -0.004 local terms energy: -155.481339 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -532.947552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.947552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.743178 (E_RNA) where: Base-Base interactions energy: -375.399 where: short stacking energy: -156.779 Base-Backbone interact. energy: -0.004 local terms energy: -158.778227 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -529.700078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.700078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.122651 (E_RNA) where: Base-Base interactions energy: -375.649 where: short stacking energy: -148.769 Base-Backbone interact. energy: -0.028 local terms energy: -154.446127 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -47.449 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: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -507.579762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.579762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.075487 (E_RNA) where: Base-Base interactions energy: -368.034 where: short stacking energy: -150.472 Base-Backbone interact. energy: -0.007 local terms energy: -141.433967 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -503.207470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.207470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.470498 (E_RNA) where: Base-Base interactions energy: -363.125 where: short stacking energy: -131.844 Base-Backbone interact. energy: -0.008 local terms energy: -140.337222 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -46.059 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: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -474.487858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.487858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.362354 (E_RNA) where: Base-Base interactions energy: -335.690 where: short stacking energy: -133.179 Base-Backbone interact. energy: -0.010 local terms energy: -139.662925 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -45.079 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: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -483.085067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.085067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.720284 (E_RNA) where: Base-Base interactions energy: -343.937 where: short stacking energy: -133.728 Base-Backbone interact. energy: -0.103 local terms energy: -139.680969 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -558.233235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.233235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.345497 (E_RNA) where: Base-Base interactions energy: -390.960 where: short stacking energy: -156.538 Base-Backbone interact. energy: -0.003 local terms energy: -167.514193 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -544.632581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.632581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.133580 (E_RNA) where: Base-Base interactions energy: -386.985 where: short stacking energy: -152.287 Base-Backbone interact. energy: 0.272 local terms energy: -159.032913 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -541.619172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.619172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.714800 (E_RNA) where: Base-Base interactions energy: -386.315 where: short stacking energy: -151.385 Base-Backbone interact. energy: -0.044 local terms energy: -155.355454 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -521.463011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.463011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.158758 (E_RNA) where: Base-Base interactions energy: -371.387 where: short stacking energy: -145.544 Base-Backbone interact. energy: -0.001 local terms energy: -150.770145 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -47.216 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: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -523.476459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.476459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.120567 (E_RNA) where: Base-Base interactions energy: -374.609 where: short stacking energy: -152.178 Base-Backbone interact. energy: -0.004 local terms energy: -149.507858 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -525.577203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.577203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.043462 (E_RNA) where: Base-Base interactions energy: -371.549 where: short stacking energy: -149.677 Base-Backbone interact. energy: -0.004 local terms energy: -156.604551 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -513.546776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.546776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.070318 (E_RNA) where: Base-Base interactions energy: -374.024 where: short stacking energy: -147.715 Base-Backbone interact. energy: -0.134 local terms energy: -139.913007 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -46.427 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: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -511.314584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.314584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.948259 (E_RNA) where: Base-Base interactions energy: -370.388 where: short stacking energy: -144.179 Base-Backbone interact. energy: -0.285 local terms energy: -144.428178 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -497.807936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.807936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.248292 (E_RNA) where: Base-Base interactions energy: -357.013 where: short stacking energy: -142.023 Base-Backbone interact. energy: -0.195 local terms energy: -141.040759 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -477.777266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.777266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.591470 (E_RNA) where: Base-Base interactions energy: -345.804 where: short stacking energy: -128.934 Base-Backbone interact. energy: 0.262 local terms energy: -133.049201 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -552.467586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.467586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.762890 (E_RNA) where: Base-Base interactions energy: -390.947 where: short stacking energy: -160.993 Base-Backbone interact. energy: -0.010 local terms energy: -163.116478 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -556.013865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.013865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.237763 (E_RNA) where: Base-Base interactions energy: -391.703 where: short stacking energy: -150.240 Base-Backbone interact. energy: -0.001 local terms energy: -164.534220 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -49.305 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: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -543.412191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.412191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.667005 (E_RNA) where: Base-Base interactions energy: -386.981 where: short stacking energy: -156.274 Base-Backbone interact. energy: -0.001 local terms energy: -156.684939 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -49.383 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: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -538.319456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.319456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.598127 (E_RNA) where: Base-Base interactions energy: -385.934 where: short stacking energy: -155.245 Base-Backbone interact. energy: 0.669 local terms energy: -153.333737 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -48.244 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: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -531.109050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.109050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.475786 (E_RNA) where: Base-Base interactions energy: -381.671 where: short stacking energy: -150.417 Base-Backbone interact. energy: -0.149 local terms energy: -149.655411 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -49.117 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: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -520.094641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.094641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.786723 (E_RNA) where: Base-Base interactions energy: -367.455 where: short stacking energy: -145.439 Base-Backbone interact. energy: -0.017 local terms energy: -153.314812 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -46.748 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: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -509.863036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.863036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.378819 (E_RNA) where: Base-Base interactions energy: -364.617 where: short stacking energy: -141.640 Base-Backbone interact. energy: -0.002 local terms energy: -147.460552 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -498.015967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.015967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.962273 (E_RNA) where: Base-Base interactions energy: -359.796 where: short stacking energy: -138.436 Base-Backbone interact. energy: -0.004 local terms energy: -139.162237 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -45.092 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: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -488.340198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.340198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.661111 (E_RNA) where: Base-Base interactions energy: -349.070 where: short stacking energy: -124.120 Base-Backbone interact. energy: -0.151 local terms energy: -139.440130 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -45.079 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: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -498.469589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.469589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.627781 (E_RNA) where: Base-Base interactions energy: -365.513 where: short stacking energy: -137.039 Base-Backbone interact. energy: -0.005 local terms energy: -133.110093 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -43.111 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: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -546.899890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.899890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.368764 (E_RNA) where: Base-Base interactions energy: -394.385 where: short stacking energy: -156.638 Base-Backbone interact. energy: -0.232 local terms energy: -152.752338 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -552.853675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.853675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.149683 (E_RNA) where: Base-Base interactions energy: -394.282 where: short stacking energy: -157.900 Base-Backbone interact. energy: -0.005 local terms energy: -159.481413 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -550.572523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.572523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.776516 (E_RNA) where: Base-Base interactions energy: -385.757 where: short stacking energy: -155.888 Base-Backbone interact. energy: -0.003 local terms energy: -165.016683 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -48.007 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: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -534.348909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.348909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.091245 (E_RNA) where: Base-Base interactions energy: -375.756 where: short stacking energy: -152.087 Base-Backbone interact. energy: 2.842 local terms energy: -162.637979 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -530.247751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.247751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.493360 (E_RNA) where: Base-Base interactions energy: -376.004 where: short stacking energy: -144.716 Base-Backbone interact. energy: -0.125 local terms energy: -154.364380 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -43.597 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: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -527.386943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.386943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.761062 (E_RNA) where: Base-Base interactions energy: -374.945 where: short stacking energy: -148.390 Base-Backbone interact. energy: -0.003 local terms energy: -152.813566 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -47.224 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: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -515.400987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.400987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.546607 (E_RNA) where: Base-Base interactions energy: -369.966 where: short stacking energy: -142.436 Base-Backbone interact. energy: -0.002 local terms energy: -145.578359 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -47.211 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: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -493.660752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.660752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.112161 (E_RNA) where: Base-Base interactions energy: -355.033 where: short stacking energy: -134.299 Base-Backbone interact. energy: 0.444 local terms energy: -140.213781 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -498.551805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.551805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.024175 (E_RNA) where: Base-Base interactions energy: -358.892 where: short stacking energy: -134.538 Base-Backbone interact. energy: -0.255 local terms energy: -139.877410 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -45.615 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: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -484.421790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.421790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.351560 (E_RNA) where: Base-Base interactions energy: -357.415 where: short stacking energy: -141.927 Base-Backbone interact. energy: -0.103 local terms energy: -127.832984 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -40.147 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: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -558.232638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.232638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.416352 (E_RNA) where: Base-Base interactions energy: -390.934 where: short stacking energy: -157.006 Base-Backbone interact. energy: -0.000 local terms energy: -167.481586 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -49.785 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: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -553.947254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.947254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.502567 (E_RNA) where: Base-Base interactions energy: -386.351 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.002 local terms energy: -168.652348 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -548.225880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.225880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.690479 (E_RNA) where: Base-Base interactions energy: -382.449 where: short stacking energy: -150.973 Base-Backbone interact. energy: 0.328 local terms energy: -166.569127 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -47.513 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: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -534.437547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.437547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.683674 (E_RNA) where: Base-Base interactions energy: -384.904 where: short stacking energy: -146.368 Base-Backbone interact. energy: -0.000 local terms energy: -149.899202 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.246 (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: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -526.088547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.088547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.484517 (E_RNA) where: Base-Base interactions energy: -384.468 where: short stacking energy: -152.642 Base-Backbone interact. energy: -0.001 local terms energy: -142.670357 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -514.434457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.434457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.007544 (E_RNA) where: Base-Base interactions energy: -363.045 where: short stacking energy: -135.879 Base-Backbone interact. energy: -0.025 local terms energy: -151.937363 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -44.907 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: 447 Temperature: 1.200000 Total energy: -515.975194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.975194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.488519 (E_RNA) where: Base-Base interactions energy: -371.418 where: short stacking energy: -144.494 Base-Backbone interact. energy: -0.031 local terms energy: -145.039041 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -512.454620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.454620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.821120 (E_RNA) where: Base-Base interactions energy: -368.139 where: short stacking energy: -146.542 Base-Backbone interact. energy: -0.036 local terms energy: -144.647052 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -47.042 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: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -494.688042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.688042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.379869 (E_RNA) where: Base-Base interactions energy: -351.923 where: short stacking energy: -139.028 Base-Backbone interact. energy: -0.005 local terms energy: -143.452144 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -485.911771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.911771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.192013 (E_RNA) where: Base-Base interactions energy: -358.500 where: short stacking energy: -134.861 Base-Backbone interact. energy: -0.060 local terms energy: -128.591656 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -550.012510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.012510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.432688 (E_RNA) where: Base-Base interactions energy: -392.125 where: short stacking energy: -157.666 Base-Backbone interact. energy: 0.397 local terms energy: -158.704964 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -553.900899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.900899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.620304 (E_RNA) where: Base-Base interactions energy: -391.394 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.002 local terms energy: -163.224786 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -50.401 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: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -541.652173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.652173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.184501 (E_RNA) where: Base-Base interactions energy: -384.474 where: short stacking energy: -151.045 Base-Backbone interact. energy: -0.043 local terms energy: -157.666767 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -540.029795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.029795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.379291 (E_RNA) where: Base-Base interactions energy: -382.077 where: short stacking energy: -153.665 Base-Backbone interact. energy: -0.011 local terms energy: -158.290678 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -44.973 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: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -529.226684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.226684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.412630 (E_RNA) where: Base-Base interactions energy: -382.131 where: short stacking energy: -145.857 Base-Backbone interact. energy: -0.001 local terms energy: -147.281288 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -44.374 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: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -505.719997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.719997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.017340 (E_RNA) where: Base-Base interactions energy: -358.549 where: short stacking energy: -142.918 Base-Backbone interact. energy: -0.073 local terms energy: -147.396051 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -514.740018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.740018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.044176 (E_RNA) where: Base-Base interactions energy: -373.668 where: short stacking energy: -145.122 Base-Backbone interact. energy: -0.008 local terms energy: -141.368616 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -49.289 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: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -510.281425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.281425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.473162 (E_RNA) where: Base-Base interactions energy: -376.653 where: short stacking energy: -144.703 Base-Backbone interact. energy: -0.005 local terms energy: -133.815521 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -43.645 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: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -501.308588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.308588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.010576 (E_RNA) where: Base-Base interactions energy: -361.507 where: short stacking energy: -149.501 Base-Backbone interact. energy: -0.005 local terms energy: -141.498901 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -497.983047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.983047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.857005 (E_RNA) where: Base-Base interactions energy: -354.805 where: short stacking energy: -133.735 Base-Backbone interact. energy: -0.192 local terms energy: -144.136800 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -550.163524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.163524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.472814 (E_RNA) where: Base-Base interactions energy: -388.300 where: short stacking energy: -150.555 Base-Backbone interact. energy: -0.001 local terms energy: -163.310441 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -561.426693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.426693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.624856 (E_RNA) where: Base-Base interactions energy: -394.704 where: short stacking energy: -155.491 Base-Backbone interact. energy: -0.043 local terms energy: -166.878397 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -49.578 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: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -546.166505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.166505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.702883 (E_RNA) where: Base-Base interactions energy: -387.857 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.232 local terms energy: -158.614164 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -553.353836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.353836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.759272 (E_RNA) where: Base-Base interactions energy: -389.310 where: short stacking energy: -155.268 Base-Backbone interact. energy: -0.421 local terms energy: -164.028244 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -532.783652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.783652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.360378 (E_RNA) where: Base-Base interactions energy: -377.338 where: short stacking energy: -150.262 Base-Backbone interact. energy: -0.001 local terms energy: -156.021394 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -51.255 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: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -526.813765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.813765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.338026 (E_RNA) where: Base-Base interactions energy: -381.884 where: short stacking energy: -149.368 Base-Backbone interact. energy: -0.003 local terms energy: -145.450822 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -497.765373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.765373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.483870 (E_RNA) where: Base-Base interactions energy: -361.395 where: short stacking energy: -136.690 Base-Backbone interact. energy: -0.088 local terms energy: -137.001008 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -43.312 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: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -519.288467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.288467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.546207 (E_RNA) where: Base-Base interactions energy: -376.376 where: short stacking energy: -148.783 Base-Backbone interact. energy: -0.167 local terms energy: -143.002772 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -488.096717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.096717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.529477 (E_RNA) where: Base-Base interactions energy: -363.886 where: short stacking energy: -145.599 Base-Backbone interact. energy: -0.004 local terms energy: -124.639193 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -456.836286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.836286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.938541 (E_RNA) where: Base-Base interactions energy: -329.044 where: short stacking energy: -122.248 Base-Backbone interact. energy: -0.007 local terms energy: -130.258020 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -566.640143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.640143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.691239 (E_RNA) where: Base-Base interactions energy: -404.802 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.003 local terms energy: -161.967851 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -546.454981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.454981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.800731 (E_RNA) where: Base-Base interactions energy: -388.999 where: short stacking energy: -156.407 Base-Backbone interact. energy: -0.182 local terms energy: -157.798888 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -549.352073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.352073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.437155 (E_RNA) where: Base-Base interactions energy: -394.117 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.001 local terms energy: -155.319533 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -48.336 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: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -542.224079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.224079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.875922 (E_RNA) where: Base-Base interactions energy: -392.933 where: short stacking energy: -151.517 Base-Backbone interact. energy: -0.655 local terms energy: -149.287612 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -528.350671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.350671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.687301 (E_RNA) where: Base-Base interactions energy: -380.496 where: short stacking energy: -150.085 Base-Backbone interact. energy: -0.001 local terms energy: -148.190226 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -45.649 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: 450 Temperature: 1.150000 Total energy: -518.023845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.023845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.359613 (E_RNA) where: Base-Base interactions energy: -370.062 where: short stacking energy: -138.950 Base-Backbone interact. energy: -0.001 local terms energy: -148.296234 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -45.899 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: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -524.156994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.156994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.045750 (E_RNA) where: Base-Base interactions energy: -376.231 where: short stacking energy: -153.112 Base-Backbone interact. energy: -0.308 local terms energy: -148.506166 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -493.569645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.569645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.510646 (E_RNA) where: Base-Base interactions energy: -352.327 where: short stacking energy: -129.971 Base-Backbone interact. energy: -0.020 local terms energy: -142.163121 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -474.931513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.931513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.117971 (E_RNA) where: Base-Base interactions energy: -351.583 where: short stacking energy: -132.737 Base-Backbone interact. energy: -0.331 local terms energy: -123.203719 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -44.497 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: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -483.220497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.220497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.668391 (E_RNA) where: Base-Base interactions energy: -356.201 where: short stacking energy: -134.412 Base-Backbone interact. energy: -0.215 local terms energy: -128.909937 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -558.512988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.512988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.788890 (E_RNA) where: Base-Base interactions energy: -392.014 where: short stacking energy: -155.069 Base-Backbone interact. energy: -0.014 local terms energy: -166.760918 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -47.809 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: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -542.268597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.268597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.627562 (E_RNA) where: Base-Base interactions energy: -384.747 where: short stacking energy: -146.661 Base-Backbone interact. energy: -0.593 local terms energy: -157.287369 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -46.859 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: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -548.822005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.822005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.949616 (E_RNA) where: Base-Base interactions energy: -384.425 where: short stacking energy: -151.258 Base-Backbone interact. energy: -0.001 local terms energy: -164.524546 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -49.085 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: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -527.555416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.555416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.029018 (E_RNA) where: Base-Base interactions energy: -387.133 where: short stacking energy: -147.798 Base-Backbone interact. energy: 0.007 local terms energy: -140.902490 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -45.966 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: 451 Temperature: 1.100000 Total energy: -543.568263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.568263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.860032 (E_RNA) where: Base-Base interactions energy: -389.331 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.002 local terms energy: -154.527628 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -518.533370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.533370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.797888 (E_RNA) where: Base-Base interactions energy: -375.910 where: short stacking energy: -144.472 Base-Backbone interact. energy: -0.007 local terms energy: -143.508937 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.265 (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: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -522.457686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.457686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.133487 (E_RNA) where: Base-Base interactions energy: -368.057 where: short stacking energy: -139.415 Base-Backbone interact. energy: -0.291 local terms energy: -154.785836 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -502.040452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.040452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.868591 (E_RNA) where: Base-Base interactions energy: -355.335 where: short stacking energy: -143.005 Base-Backbone interact. energy: -0.007 local terms energy: -147.526404 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -46.803 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: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -490.598666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.598666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.817227 (E_RNA) where: Base-Base interactions energy: -345.155 where: short stacking energy: -125.895 Base-Backbone interact. energy: -0.123 local terms energy: -146.539807 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -487.421896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.421896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.655417 (E_RNA) where: Base-Base interactions energy: -358.769 where: short stacking energy: -140.885 Base-Backbone interact. energy: -0.070 local terms energy: -132.275643 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -560.702678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.702678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.815061 (E_RNA) where: Base-Base interactions energy: -397.685 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.002 local terms energy: -163.128172 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -552.148985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.148985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.658862 (E_RNA) where: Base-Base interactions energy: -395.573 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.073 local terms energy: -157.012275 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -554.828954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.828954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.958304 (E_RNA) where: Base-Base interactions energy: -394.550 where: short stacking energy: -154.545 Base-Backbone interact. energy: -0.410 local terms energy: -159.998023 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -48.552 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: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -530.873396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.873396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.075253 (E_RNA) where: Base-Base interactions energy: -379.299 where: short stacking energy: -146.762 Base-Backbone interact. energy: -0.239 local terms energy: -151.537427 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -49.257 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: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -530.481196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.481196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.261885 (E_RNA) where: Base-Base interactions energy: -370.723 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.009 local terms energy: -160.530699 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -522.075299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.075299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.775676 (E_RNA) where: Base-Base interactions energy: -388.604 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.066 local terms energy: -134.105652 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -513.928105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.928105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.095601 (E_RNA) where: Base-Base interactions energy: -369.324 where: short stacking energy: -137.023 Base-Backbone interact. energy: -0.005 local terms energy: -144.766611 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -42.655 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -509.709902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.709902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.279445 (E_RNA) where: Base-Base interactions energy: -355.911 where: short stacking energy: -130.081 Base-Backbone interact. energy: -0.003 local terms energy: -154.365835 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -44.113 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: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -497.338385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.338385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.148877 (E_RNA) where: Base-Base interactions energy: -359.850 where: short stacking energy: -136.478 Base-Backbone interact. energy: -0.034 local terms energy: -138.264827 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -43.295 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: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -480.939090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.939090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.358854 (E_RNA) where: Base-Base interactions energy: -362.046 where: short stacking energy: -137.511 Base-Backbone interact. energy: -0.114 local terms energy: -119.198933 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -7.091 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -42.165 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: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -555.488524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.488524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.968749 (E_RNA) where: Base-Base interactions energy: -391.217 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.003 local terms energy: -164.748467 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -548.544816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.544816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.048437 (E_RNA) where: Base-Base interactions energy: -386.090 where: short stacking energy: -155.630 Base-Backbone interact. energy: -0.008 local terms energy: -162.950428 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -542.488397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.488397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.710143 (E_RNA) where: Base-Base interactions energy: -384.049 where: short stacking energy: -148.953 Base-Backbone interact. energy: -0.001 local terms energy: -158.670729 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -541.418828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.418828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.937244 (E_RNA) where: Base-Base interactions energy: -384.962 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.011 local terms energy: -156.963807 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -46.921 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: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -528.069909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.069909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.487840 (E_RNA) where: Base-Base interactions energy: -377.433 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.281 local terms energy: -150.774529 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -505.131537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.131537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.637234 (E_RNA) where: Base-Base interactions energy: -371.476 where: short stacking energy: -139.783 Base-Backbone interact. energy: -0.008 local terms energy: -134.152988 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -45.544 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: 453 Temperature: 1.200000 Total energy: -512.631333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.631333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.036529 (E_RNA) where: Base-Base interactions energy: -369.329 where: short stacking energy: -142.267 Base-Backbone interact. energy: 0.894 local terms energy: -144.949726 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 0.405 (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: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -513.261716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.261716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.679555 (E_RNA) where: Base-Base interactions energy: -370.082 where: short stacking energy: -142.988 Base-Backbone interact. energy: -0.057 local terms energy: -143.540680 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -48.542 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: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -512.691633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.691633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.299029 (E_RNA) where: Base-Base interactions energy: -371.033 where: short stacking energy: -140.734 Base-Backbone interact. energy: -0.245 local terms energy: -142.021697 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -472.082028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.082028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.821786 (E_RNA) where: Base-Base interactions energy: -334.918 where: short stacking energy: -128.870 Base-Backbone interact. energy: -0.099 local terms energy: -138.178956 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 0.740 (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: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -572.003243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.003243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.041198 (E_RNA) where: Base-Base interactions energy: -404.431 where: short stacking energy: -162.279 Base-Backbone interact. energy: -0.002 local terms energy: -167.690820 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -53.510 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -547.294722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.294722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.620836 (E_RNA) where: Base-Base interactions energy: -385.802 where: short stacking energy: -152.550 Base-Backbone interact. energy: 0.204 local terms energy: -162.022538 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -542.944864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.944864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.302004 (E_RNA) where: Base-Base interactions energy: -395.184 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.003 local terms energy: -148.114784 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -50.363 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: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -554.887897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.887897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.175916 (E_RNA) where: Base-Base interactions energy: -391.168 where: short stacking energy: -152.099 Base-Backbone interact. energy: 0.093 local terms energy: -164.100809 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -48.281 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: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -531.408320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.408320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.110471 (E_RNA) where: Base-Base interactions energy: -380.351 where: short stacking energy: -153.540 Base-Backbone interact. energy: -0.042 local terms energy: -151.717050 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -521.242856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.242856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.779382 (E_RNA) where: Base-Base interactions energy: -373.798 where: short stacking energy: -142.986 Base-Backbone interact. energy: -0.079 local terms energy: -147.902167 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -524.366928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.366928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.503370 (E_RNA) where: Base-Base interactions energy: -376.287 where: short stacking energy: -147.700 Base-Backbone interact. energy: -0.178 local terms energy: -148.038941 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -48.864 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: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -507.756692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.756692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.611375 (E_RNA) where: Base-Base interactions energy: -370.300 where: short stacking energy: -140.644 Base-Backbone interact. energy: -0.001 local terms energy: -138.322137 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -494.930656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.930656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.588527 (E_RNA) where: Base-Base interactions energy: -362.453 where: short stacking energy: -137.569 Base-Backbone interact. energy: -0.095 local terms energy: -133.040542 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -40.490 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: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -450.839185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.839185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.371321 (E_RNA) where: Base-Base interactions energy: -328.875 where: short stacking energy: -126.220 Base-Backbone interact. energy: -0.241 local terms energy: -123.255485 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -559.191948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.191948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.751447 (E_RNA) where: Base-Base interactions energy: -396.284 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.005 local terms energy: -163.462307 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -50.371 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: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -543.327209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.327209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.514746 (E_RNA) where: Base-Base interactions energy: -396.113 where: short stacking energy: -156.563 Base-Backbone interact. energy: -0.002 local terms energy: -147.399888 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -51.134 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: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -541.858951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.858951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.326929 (E_RNA) where: Base-Base interactions energy: -390.102 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.001 local terms energy: -152.223219 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -48.228 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: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -536.054032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.054032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.892483 (E_RNA) where: Base-Base interactions energy: -380.525 where: short stacking energy: -150.075 Base-Backbone interact. energy: -0.157 local terms energy: -156.211308 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -530.178023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.178023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.964496 (E_RNA) where: Base-Base interactions energy: -380.594 where: short stacking energy: -157.323 Base-Backbone interact. energy: -0.014 local terms energy: -150.361622 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -516.140342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.140342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.501634 (E_RNA) where: Base-Base interactions energy: -370.493 where: short stacking energy: -152.478 Base-Backbone interact. energy: 0.805 local terms energy: -147.165568 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.361 (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: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -510.658705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.658705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.151559 (E_RNA) where: Base-Base interactions energy: -361.203 where: short stacking energy: -141.889 Base-Backbone interact. energy: -0.578 local terms energy: -149.370249 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -43.813 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: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -492.766324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.766324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.200166 (E_RNA) where: Base-Base interactions energy: -352.874 where: short stacking energy: -132.074 Base-Backbone interact. energy: -0.387 local terms energy: -139.943651 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -494.725984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.725984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.047524 (E_RNA) where: Base-Base interactions energy: -356.857 where: short stacking energy: -138.919 Base-Backbone interact. energy: -0.009 local terms energy: -138.523547 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -453.852390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.852390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.417849 (E_RNA) where: Base-Base interactions energy: -333.901 where: short stacking energy: -123.315 Base-Backbone interact. energy: -0.009 local terms energy: -120.507351 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -36.129 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: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -555.267419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.267419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.365830 (E_RNA) where: Base-Base interactions energy: -395.359 where: short stacking energy: -154.159 Base-Backbone interact. energy: -0.002 local terms energy: -160.005390 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -49.938 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: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -546.710142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.710142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.527529 (E_RNA) where: Base-Base interactions energy: -385.263 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.000 local terms energy: -162.308847 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -546.671022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.671022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.042903 (E_RNA) where: Base-Base interactions energy: -391.139 where: short stacking energy: -155.675 Base-Backbone interact. energy: -0.041 local terms energy: -156.046470 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -542.799116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.799116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.064983 (E_RNA) where: Base-Base interactions energy: -387.630 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.005 local terms energy: -155.430216 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -50.224 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: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -536.415289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.415289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.749273 (E_RNA) where: Base-Base interactions energy: -393.848 where: short stacking energy: -159.406 Base-Backbone interact. energy: -0.005 local terms energy: -142.896323 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -48.645 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: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -526.329163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.329163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.826659 (E_RNA) where: Base-Base interactions energy: -376.730 where: short stacking energy: -142.935 Base-Backbone interact. energy: -0.135 local terms energy: -149.961434 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -515.600746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.600746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.064124 (E_RNA) where: Base-Base interactions energy: -367.932 where: short stacking energy: -146.913 Base-Backbone interact. energy: -0.005 local terms energy: -148.127462 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -50.462 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: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -518.666182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.666182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.879002 (E_RNA) where: Base-Base interactions energy: -378.328 where: short stacking energy: -147.338 Base-Backbone interact. energy: -0.005 local terms energy: -140.546304 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -493.294303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.294303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.826700 (E_RNA) where: Base-Base interactions energy: -366.842 where: short stacking energy: -144.282 Base-Backbone interact. energy: 2.241 local terms energy: -129.225314 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -45.634 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: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -447.508561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.508561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.886016 (E_RNA) where: Base-Base interactions energy: -325.444 where: short stacking energy: -120.939 Base-Backbone interact. energy: -0.017 local terms energy: -123.425749 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -554.250027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.250027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.514739 (E_RNA) where: Base-Base interactions energy: -391.172 where: short stacking energy: -154.022 Base-Backbone interact. energy: -0.005 local terms energy: -163.357774 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -550.079042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.079042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.422844 (E_RNA) where: Base-Base interactions energy: -381.522 where: short stacking energy: -152.864 Base-Backbone interact. energy: -0.014 local terms energy: -169.003310 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.344 (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: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -542.574544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.574544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.868545 (E_RNA) where: Base-Base interactions energy: -382.096 where: short stacking energy: -150.528 Base-Backbone interact. energy: -0.001 local terms energy: -160.771767 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -46.787 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: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -537.442660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.442660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.607818 (E_RNA) where: Base-Base interactions energy: -390.778 where: short stacking energy: -148.781 Base-Backbone interact. energy: -0.080 local terms energy: -146.748948 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -48.825 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: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -529.558227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.558227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.810556 (E_RNA) where: Base-Base interactions energy: -377.198 where: short stacking energy: -154.564 Base-Backbone interact. energy: -0.001 local terms energy: -152.611315 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -48.589 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: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -522.070253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.070253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.604879 (E_RNA) where: Base-Base interactions energy: -367.321 where: short stacking energy: -145.501 Base-Backbone interact. energy: -0.045 local terms energy: -155.238485 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -48.287 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: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -513.579252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.579252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.023530 (E_RNA) where: Base-Base interactions energy: -358.343 where: short stacking energy: -136.955 Base-Backbone interact. energy: -0.008 local terms energy: -155.672502 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -44.512 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: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -504.000834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.000834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.616550 (E_RNA) where: Base-Base interactions energy: -367.492 where: short stacking energy: -146.324 Base-Backbone interact. energy: -0.017 local terms energy: -137.107575 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -44.878 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: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -503.841615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.841615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.334947 (E_RNA) where: Base-Base interactions energy: -363.110 where: short stacking energy: -147.232 Base-Backbone interact. energy: -0.157 local terms energy: -141.068174 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -47.567 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: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -451.678426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.678426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.226275 (E_RNA) where: Base-Base interactions energy: -328.311 where: short stacking energy: -125.166 Base-Backbone interact. energy: 0.395 local terms energy: -124.309967 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -35.007 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: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -560.648199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.648199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.127884 (E_RNA) where: Base-Base interactions energy: -404.085 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.082 local terms energy: -156.961692 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -551.299218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.299218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.534202 (E_RNA) where: Base-Base interactions energy: -388.735 where: short stacking energy: -156.488 Base-Backbone interact. energy: -0.218 local terms energy: -163.558129 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -556.244754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.244754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.823329 (E_RNA) where: Base-Base interactions energy: -391.810 where: short stacking energy: -158.865 Base-Backbone interact. energy: -0.126 local terms energy: -164.887606 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -52.887 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -538.620627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.620627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.726009 (E_RNA) where: Base-Base interactions energy: -381.570 where: short stacking energy: -150.506 Base-Backbone interact. energy: -0.003 local terms energy: -157.153411 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -47.539 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: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -524.357456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.357456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.504576 (E_RNA) where: Base-Base interactions energy: -377.293 where: short stacking energy: -148.958 Base-Backbone interact. energy: -0.012 local terms energy: -147.199316 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -49.170 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: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -533.629890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.629890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.538392 (E_RNA) where: Base-Base interactions energy: -376.135 where: short stacking energy: -149.559 Base-Backbone interact. energy: -0.001 local terms energy: -158.402019 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -511.983757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.983757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.555583 (E_RNA) where: Base-Base interactions energy: -365.784 where: short stacking energy: -139.237 Base-Backbone interact. energy: -0.010 local terms energy: -146.761648 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -46.414 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: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -510.223975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.223975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.999006 (E_RNA) where: Base-Base interactions energy: -369.272 where: short stacking energy: -140.297 Base-Backbone interact. energy: -0.002 local terms energy: -141.725354 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -454.354075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.354075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.015808 (E_RNA) where: Base-Base interactions energy: -333.955 where: short stacking energy: -119.652 Base-Backbone interact. energy: -0.495 local terms energy: -121.659854 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -31.230 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -493.273134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.273134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.429247 (E_RNA) where: Base-Base interactions energy: -372.949 where: short stacking energy: -139.281 Base-Backbone interact. energy: -0.030 local terms energy: -120.449496 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -42.496 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: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -557.668482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.668482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.835983 (E_RNA) where: Base-Base interactions energy: -399.810 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.008 local terms energy: -158.937343 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -553.712591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.712591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.978873 (E_RNA) where: Base-Base interactions energy: -395.106 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.006 local terms energy: -158.867698 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -546.617230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.617230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.926418 (E_RNA) where: Base-Base interactions energy: -388.211 where: short stacking energy: -150.711 Base-Backbone interact. energy: 0.698 local terms energy: -159.857605 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -513.683523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.683523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.050655 (E_RNA) where: Base-Base interactions energy: -372.494 where: short stacking energy: -145.938 Base-Backbone interact. energy: 2.071 local terms energy: -143.627661 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -45.995 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: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -536.483723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.483723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.894599 (E_RNA) where: Base-Base interactions energy: -380.334 where: short stacking energy: -152.918 Base-Backbone interact. energy: -0.002 local terms energy: -156.558805 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -48.214 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: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -519.053094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.053094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.001192 (E_RNA) where: Base-Base interactions energy: -369.221 where: short stacking energy: -147.722 Base-Backbone interact. energy: -0.002 local terms energy: -150.777846 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -517.558166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.558166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.095395 (E_RNA) where: Base-Base interactions energy: -375.052 where: short stacking energy: -153.849 Base-Backbone interact. energy: -0.025 local terms energy: -143.018781 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -51.700 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: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -485.426543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.426543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.941989 (E_RNA) where: Base-Base interactions energy: -345.994 where: short stacking energy: -128.383 Base-Backbone interact. energy: 0.238 local terms energy: -140.185578 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -41.668 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: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -462.483117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.483117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.078606 (E_RNA) where: Base-Base interactions energy: -338.801 where: short stacking energy: -122.585 Base-Backbone interact. energy: -0.230 local terms energy: -127.733506 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.686 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -496.209190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.209190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.965687 (E_RNA) where: Base-Base interactions energy: -352.083 where: short stacking energy: -136.575 Base-Backbone interact. energy: -0.086 local terms energy: -144.797096 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -559.768476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.768476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.891697 (E_RNA) where: Base-Base interactions energy: -397.538 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.007 local terms energy: -162.347168 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -51.872 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: 460 Temperature: 0.950000 Total energy: -550.055556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.055556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.123922 (E_RNA) where: Base-Base interactions energy: -387.180 where: short stacking energy: -150.137 Base-Backbone interact. energy: -0.003 local terms energy: -162.941364 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -44.802 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: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -536.090580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.090580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.585575 (E_RNA) where: Base-Base interactions energy: -375.737 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.005 local terms energy: -160.843615 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -49.129 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: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -516.976033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.976033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.649169 (E_RNA) where: Base-Base interactions energy: -374.554 where: short stacking energy: -141.595 Base-Backbone interact. energy: -0.110 local terms energy: -142.985537 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -540.705870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.705870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.153963 (E_RNA) where: Base-Base interactions energy: -383.477 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.301 local terms energy: -157.376114 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -48.995 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: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -525.215302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.215302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.377329 (E_RNA) where: Base-Base interactions energy: -383.498 where: short stacking energy: -148.836 Base-Backbone interact. energy: -0.001 local terms energy: -141.878876 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -45.625 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: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -523.691542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.691542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.800629 (E_RNA) where: Base-Base interactions energy: -377.317 where: short stacking energy: -145.365 Base-Backbone interact. energy: -0.007 local terms energy: -146.477370 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -505.504561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.504561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.602341 (E_RNA) where: Base-Base interactions energy: -364.553 where: short stacking energy: -138.309 Base-Backbone interact. energy: -0.223 local terms energy: -140.826868 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -47.224 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: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -494.787727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.787727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.486688 (E_RNA) where: Base-Base interactions energy: -352.154 where: short stacking energy: -132.929 Base-Backbone interact. energy: -0.053 local terms energy: -143.280169 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -440.782068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.782068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.400160 (E_RNA) where: Base-Base interactions energy: -315.164 where: short stacking energy: -115.997 Base-Backbone interact. energy: -0.097 local terms energy: -127.139309 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -31.126 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: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -568.693051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.693051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.983765 (E_RNA) where: Base-Base interactions energy: -398.051 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.004 local terms energy: -170.929052 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -556.346254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.346254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.550485 (E_RNA) where: Base-Base interactions energy: -393.994 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.001 local terms energy: -162.628192 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -550.347859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.347859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.694623 (E_RNA) where: Base-Base interactions energy: -388.504 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.001 local terms energy: -162.620048 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -534.271728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.271728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.671234 (E_RNA) where: Base-Base interactions energy: -380.897 where: short stacking energy: -153.383 Base-Backbone interact. energy: -0.002 local terms energy: -154.013310 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -526.824880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.824880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.526049 (E_RNA) where: Base-Base interactions energy: -380.499 where: short stacking energy: -149.160 Base-Backbone interact. energy: -0.127 local terms energy: -146.900627 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -528.462037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.462037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.521278 (E_RNA) where: Base-Base interactions energy: -385.990 where: short stacking energy: -149.375 Base-Backbone interact. energy: -0.003 local terms energy: -142.528320 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -45.270 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: 461 Temperature: 1.200000 Total energy: -505.394624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.394624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.595630 (E_RNA) where: Base-Base interactions energy: -363.364 where: short stacking energy: -141.755 Base-Backbone interact. energy: -0.011 local terms energy: -143.220572 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -513.095661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.095661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.296920 (E_RNA) where: Base-Base interactions energy: -370.448 where: short stacking energy: -144.600 Base-Backbone interact. energy: -0.315 local terms energy: -142.533810 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -507.001147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.001147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.872678 (E_RNA) where: Base-Base interactions energy: -362.556 where: short stacking energy: -138.346 Base-Backbone interact. energy: -0.005 local terms energy: -145.311675 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -428.802356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.802356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.260179 (E_RNA) where: Base-Base interactions energy: -313.654 where: short stacking energy: -117.829 Base-Backbone interact. energy: -0.255 local terms energy: -116.351703 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -32.660 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -573.227379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.227379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.433420 (E_RNA) where: Base-Base interactions energy: -395.268 where: short stacking energy: -156.068 Base-Backbone interact. energy: 0.482 local terms energy: -178.647139 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -551.799383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.799383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.899442 (E_RNA) where: Base-Base interactions energy: -389.217 where: short stacking energy: -154.916 Base-Backbone interact. energy: -0.001 local terms energy: -162.681675 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -49.588 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: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -549.152377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.152377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.617496 (E_RNA) where: Base-Base interactions energy: -386.802 where: short stacking energy: -150.634 Base-Backbone interact. energy: -0.006 local terms energy: -162.809419 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -48.430 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: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -532.088178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.088178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.353324 (E_RNA) where: Base-Base interactions energy: -384.393 where: short stacking energy: -148.782 Base-Backbone interact. energy: -0.001 local terms energy: -149.195241 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -527.334301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.334301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.592623 (E_RNA) where: Base-Base interactions energy: -377.489 where: short stacking energy: -149.587 Base-Backbone interact. energy: -0.032 local terms energy: -150.084893 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -511.411715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.411715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.757174 (E_RNA) where: Base-Base interactions energy: -370.189 where: short stacking energy: -142.987 Base-Backbone interact. energy: -0.241 local terms energy: -142.631111 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -508.576914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.576914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.095409 (E_RNA) where: Base-Base interactions energy: -367.359 where: short stacking energy: -140.496 Base-Backbone interact. energy: -0.004 local terms energy: -141.731997 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -514.453614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.453614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.967044 (E_RNA) where: Base-Base interactions energy: -361.378 where: short stacking energy: -137.812 Base-Backbone interact. energy: -0.043 local terms energy: -153.546950 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -43.395 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: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -513.444690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.444690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.604405 (E_RNA) where: Base-Base interactions energy: -368.322 where: short stacking energy: -140.151 Base-Backbone interact. energy: -0.008 local terms energy: -146.125839 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -417.677513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.677513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.348709 (E_RNA) where: Base-Base interactions energy: -298.244 where: short stacking energy: -114.875 Base-Backbone interact. energy: 1.152 local terms energy: -123.256641 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -563.259836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.259836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.555967 (E_RNA) where: Base-Base interactions energy: -391.233 where: short stacking energy: -153.806 Base-Backbone interact. energy: -0.031 local terms energy: -172.292026 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -51.051 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: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -553.694587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.694587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.107881 (E_RNA) where: Base-Base interactions energy: -389.233 where: short stacking energy: -157.766 Base-Backbone interact. energy: -0.000 local terms energy: -164.884391 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -545.802826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.802826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.857885 (E_RNA) where: Base-Base interactions energy: -390.433 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.024 local terms energy: -155.401363 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -49.060 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: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -540.111609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.111609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.551046 (E_RNA) where: Base-Base interactions energy: -383.087 where: short stacking energy: -151.896 Base-Backbone interact. energy: -0.016 local terms energy: -157.757142 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -521.897567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.897567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.198144 (E_RNA) where: Base-Base interactions energy: -373.148 where: short stacking energy: -135.765 Base-Backbone interact. energy: -0.043 local terms energy: -149.492822 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -526.280556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.280556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.500239 (E_RNA) where: Base-Base interactions energy: -370.413 where: short stacking energy: -139.306 Base-Backbone interact. energy: -0.051 local terms energy: -156.036638 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -45.267 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: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -520.524524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.524524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.833777 (E_RNA) where: Base-Base interactions energy: -368.455 where: short stacking energy: -150.154 Base-Backbone interact. energy: -0.014 local terms energy: -152.364424 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -46.280 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: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -504.021672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.021672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.547503 (E_RNA) where: Base-Base interactions energy: -353.685 where: short stacking energy: -135.263 Base-Backbone interact. energy: -0.018 local terms energy: -150.844998 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -48.277 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: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -509.092292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.092292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.622863 (E_RNA) where: Base-Base interactions energy: -358.593 where: short stacking energy: -143.763 Base-Backbone interact. energy: -0.054 local terms energy: -150.975934 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -428.241155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.241155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.726158 (E_RNA) where: Base-Base interactions energy: -294.964 where: short stacking energy: -114.810 Base-Backbone interact. energy: 0.632 local terms energy: -136.393684 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: 2.485 (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: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -564.495199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.495199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.593213 (E_RNA) where: Base-Base interactions energy: -392.774 where: short stacking energy: -156.334 Base-Backbone interact. energy: -0.048 local terms energy: -172.345681 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -556.531142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.531142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.820065 (E_RNA) where: Base-Base interactions energy: -393.511 where: short stacking energy: -153.260 Base-Backbone interact. energy: -0.162 local terms energy: -163.146808 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -48.052 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: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -554.630557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.630557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.964731 (E_RNA) where: Base-Base interactions energy: -398.134 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.019 local terms energy: -156.811304 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -51.036 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: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -532.868937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.868937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.082183 (E_RNA) where: Base-Base interactions energy: -380.562 where: short stacking energy: -146.812 Base-Backbone interact. energy: -0.002 local terms energy: -152.986447 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -529.728992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.728992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.815247 (E_RNA) where: Base-Base interactions energy: -383.619 where: short stacking energy: -153.000 Base-Backbone interact. energy: -0.043 local terms energy: -146.152408 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -516.513849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.513849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.829151 (E_RNA) where: Base-Base interactions energy: -367.086 where: short stacking energy: -145.177 Base-Backbone interact. energy: -0.788 local terms energy: -148.955031 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -45.005 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: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -502.688600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.688600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.842656 (E_RNA) where: Base-Base interactions energy: -372.698 where: short stacking energy: -142.954 Base-Backbone interact. energy: -0.002 local terms energy: -130.815849 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -507.653595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.653595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.158501 (E_RNA) where: Base-Base interactions energy: -359.070 where: short stacking energy: -139.022 Base-Backbone interact. energy: -0.004 local terms energy: -149.084744 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -48.351 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: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -479.819171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.819171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.265766 (E_RNA) where: Base-Base interactions energy: -352.210 where: short stacking energy: -126.077 Base-Backbone interact. energy: 0.622 local terms energy: -128.678568 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -45.117 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: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -412.123114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.123114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.424233 (E_RNA) where: Base-Base interactions energy: -301.802 where: short stacking energy: -108.308 Base-Backbone interact. energy: -0.006 local terms energy: -113.616072 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -31.472 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: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -558.753235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.753235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.927487 (E_RNA) where: Base-Base interactions energy: -397.832 where: short stacking energy: -159.154 Base-Backbone interact. energy: -0.001 local terms energy: -161.094357 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -48.026 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: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -559.829805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.829805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.961819 (E_RNA) where: Base-Base interactions energy: -399.401 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.002 local terms energy: -160.559123 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -547.836518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.836518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.340107 (E_RNA) where: Base-Base interactions energy: -388.353 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.002 local terms energy: -160.659628 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -535.518223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.518223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.719698 (E_RNA) where: Base-Base interactions energy: -378.954 where: short stacking energy: -149.838 Base-Backbone interact. energy: -0.173 local terms energy: -157.936789 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -521.748072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.748072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.281252 (E_RNA) where: Base-Base interactions energy: -368.043 where: short stacking energy: -145.138 Base-Backbone interact. energy: -0.208 local terms energy: -154.030416 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -46.695 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: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -515.459999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.459999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.082778 (E_RNA) where: Base-Base interactions energy: -365.015 where: short stacking energy: -145.754 Base-Backbone interact. energy: -0.044 local terms energy: -151.457410 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -511.235983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.235983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.586046 (E_RNA) where: Base-Base interactions energy: -374.757 where: short stacking energy: -146.560 Base-Backbone interact. energy: -0.003 local terms energy: -136.826837 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -49.846 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: 465 Temperature: 1.250000 Total energy: -510.421807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.421807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.875560 (E_RNA) where: Base-Base interactions energy: -367.234 where: short stacking energy: -141.472 Base-Backbone interact. energy: -0.002 local terms energy: -143.639839 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -491.472978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.472978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.745798 (E_RNA) where: Base-Base interactions energy: -350.856 where: short stacking energy: -137.466 Base-Backbone interact. energy: -0.067 local terms energy: -140.822710 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -419.142423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.142423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.293305 (E_RNA) where: Base-Base interactions energy: -302.138 where: short stacking energy: -113.666 Base-Backbone interact. energy: -0.532 local terms energy: -121.985297 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -555.495280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.495280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.836586 (E_RNA) where: Base-Base interactions energy: -399.402 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.000 local terms energy: -157.001557 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -548.277396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.277396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.407182 (E_RNA) where: Base-Base interactions energy: -383.573 where: short stacking energy: -150.465 Base-Backbone interact. energy: -0.812 local terms energy: -164.022940 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -48.638 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: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -543.960170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.960170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.260942 (E_RNA) where: Base-Base interactions energy: -384.956 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.291 local terms energy: -159.013725 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -542.622234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.622234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.927132 (E_RNA) where: Base-Base interactions energy: -387.989 where: short stacking energy: -156.262 Base-Backbone interact. energy: 0.249 local terms energy: -155.186975 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -49.454 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: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -520.097472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.097472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.692575 (E_RNA) where: Base-Base interactions energy: -376.962 where: short stacking energy: -148.080 Base-Backbone interact. energy: -0.011 local terms energy: -145.421063 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -507.562204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.562204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.908127 (E_RNA) where: Base-Base interactions energy: -352.776 where: short stacking energy: -143.195 Base-Backbone interact. energy: 0.066 local terms energy: -155.852972 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -518.942481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.942481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.232935 (E_RNA) where: Base-Base interactions energy: -376.620 where: short stacking energy: -144.397 Base-Backbone interact. energy: -0.469 local terms energy: -142.144113 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -47.631 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: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -506.663721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.663721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.857100 (E_RNA) where: Base-Base interactions energy: -368.302 where: short stacking energy: -142.078 Base-Backbone interact. energy: -0.008 local terms energy: -138.947907 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -503.156898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.156898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.479473 (E_RNA) where: Base-Base interactions energy: -366.625 where: short stacking energy: -143.051 Base-Backbone interact. energy: -0.009 local terms energy: -137.352273 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -413.378217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.378217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.623815 (E_RNA) where: Base-Base interactions energy: -295.862 where: short stacking energy: -103.121 Base-Backbone interact. energy: 3.048 local terms energy: -124.809324 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -557.613638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.613638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.902672 (E_RNA) where: Base-Base interactions energy: -404.282 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.025 local terms energy: -153.787576 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -554.061266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.061266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.409115 (E_RNA) where: Base-Base interactions energy: -395.969 where: short stacking energy: -159.249 Base-Backbone interact. energy: -0.405 local terms energy: -158.561370 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -547.670078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.670078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.925142 (E_RNA) where: Base-Base interactions energy: -397.396 where: short stacking energy: -160.035 Base-Backbone interact. energy: 0.020 local terms energy: -152.581878 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -530.983270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.983270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.268644 (E_RNA) where: Base-Base interactions energy: -383.937 where: short stacking energy: -150.954 Base-Backbone interact. energy: -0.005 local terms energy: -149.748314 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.421 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -523.951723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.951723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.406866 (E_RNA) where: Base-Base interactions energy: -376.938 where: short stacking energy: -139.175 Base-Backbone interact. energy: -0.001 local terms energy: -147.467843 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -48.457 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: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -524.653004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.653004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.947911 (E_RNA) where: Base-Base interactions energy: -385.182 where: short stacking energy: -155.771 Base-Backbone interact. energy: -0.011 local terms energy: -140.246525 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -502.932675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.932675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.339270 (E_RNA) where: Base-Base interactions energy: -357.882 where: short stacking energy: -133.366 Base-Backbone interact. energy: 1.638 local terms energy: -147.355038 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -514.780544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.780544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.097171 (E_RNA) where: Base-Base interactions energy: -358.783 where: short stacking energy: -134.282 Base-Backbone interact. energy: -0.153 local terms energy: -156.161121 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -48.861 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: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -510.788283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.788283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.175458 (E_RNA) where: Base-Base interactions energy: -367.091 where: short stacking energy: -143.367 Base-Backbone interact. energy: -0.284 local terms energy: -143.800997 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -46.324 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: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -442.774940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.774940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.825500 (E_RNA) where: Base-Base interactions energy: -314.684 where: short stacking energy: -118.500 Base-Backbone interact. energy: 0.434 local terms energy: -130.574716 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 2.051 (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: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -561.537100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.537100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.872530 (E_RNA) where: Base-Base interactions energy: -399.872 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.003 local terms energy: -162.660724 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -553.479401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.479401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.731358 (E_RNA) where: Base-Base interactions energy: -390.352 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.163 local terms energy: -163.216399 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -536.342019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.342019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.752326 (E_RNA) where: Base-Base interactions energy: -374.447 where: short stacking energy: -149.511 Base-Backbone interact. energy: -0.000 local terms energy: -162.305375 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -541.707446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.707446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.001196 (E_RNA) where: Base-Base interactions energy: -383.755 where: short stacking energy: -151.808 Base-Backbone interact. energy: -0.001 local terms energy: -158.406723 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -524.646211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.646211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.319919 (E_RNA) where: Base-Base interactions energy: -367.638 where: short stacking energy: -143.668 Base-Backbone interact. energy: -0.011 local terms energy: -157.670758 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -48.241 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: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -517.357273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.357273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.945051 (E_RNA) where: Base-Base interactions energy: -365.279 where: short stacking energy: -146.115 Base-Backbone interact. energy: -0.102 local terms energy: -153.564298 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -521.024878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.024878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.539496 (E_RNA) where: Base-Base interactions energy: -384.014 where: short stacking energy: -156.054 Base-Backbone interact. energy: -0.075 local terms energy: -140.524229 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -521.054269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.054269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.251789 (E_RNA) where: Base-Base interactions energy: -368.553 where: short stacking energy: -143.941 Base-Backbone interact. energy: -0.016 local terms energy: -152.682613 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -45.624 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: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -504.825566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.825566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.174588 (E_RNA) where: Base-Base interactions energy: -356.286 where: short stacking energy: -133.114 Base-Backbone interact. energy: -0.080 local terms energy: -148.808171 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -44.915 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: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -432.458048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.458048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.235178 (E_RNA) where: Base-Base interactions energy: -316.188 where: short stacking energy: -113.388 Base-Backbone interact. energy: -0.228 local terms energy: -117.819337 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -559.036751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.036751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.266326 (E_RNA) where: Base-Base interactions energy: -395.149 where: short stacking energy: -158.311 Base-Backbone interact. energy: -0.001 local terms energy: -164.115706 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -553.584999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.584999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.674426 (E_RNA) where: Base-Base interactions energy: -391.247 where: short stacking energy: -152.766 Base-Backbone interact. energy: -0.316 local terms energy: -162.112233 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.744 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: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -549.438144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.438144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.063079 (E_RNA) where: Base-Base interactions energy: -388.366 where: short stacking energy: -158.067 Base-Backbone interact. energy: -0.590 local terms energy: -161.107277 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -48.151 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: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -547.966737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.966737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.811232 (E_RNA) where: Base-Base interactions energy: -387.243 where: short stacking energy: -154.964 Base-Backbone interact. energy: -0.023 local terms energy: -161.545293 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -50.580 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: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -522.674280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.674280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.960203 (E_RNA) where: Base-Base interactions energy: -380.205 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.020 local terms energy: -143.354845 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -512.880771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.880771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.320965 (E_RNA) where: Base-Base interactions energy: -368.600 where: short stacking energy: -138.211 Base-Backbone interact. energy: -0.010 local terms energy: -144.710874 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -508.263898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.263898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.077183 (E_RNA) where: Base-Base interactions energy: -362.741 where: short stacking energy: -145.155 Base-Backbone interact. energy: -0.133 local terms energy: -146.203250 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -47.403 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: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -503.237759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.237759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.252261 (E_RNA) where: Base-Base interactions energy: -359.449 where: short stacking energy: -144.180 Base-Backbone interact. energy: -0.004 local terms energy: -147.300495 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.501 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -504.219629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.219629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.741370 (E_RNA) where: Base-Base interactions energy: -364.779 where: short stacking energy: -146.431 Base-Backbone interact. energy: -0.003 local terms energy: -140.255752 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.522 (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: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -419.630387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.630387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.626264 (E_RNA) where: Base-Base interactions energy: -316.816 where: short stacking energy: -110.527 Base-Backbone interact. energy: -0.418 local terms energy: -107.162545 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.770 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -554.011728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.011728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.168777 (E_RNA) where: Base-Base interactions energy: -401.372 where: short stacking energy: -158.413 Base-Backbone interact. energy: -0.001 local terms energy: -152.922523 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -552.141524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.141524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.639002 (E_RNA) where: Base-Base interactions energy: -390.103 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.295 local terms energy: -162.705822 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -544.108409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.108409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.441031 (E_RNA) where: Base-Base interactions energy: -384.300 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.580 local terms energy: -159.561817 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -48.142 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: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -539.426747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.426747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.976813 (E_RNA) where: Base-Base interactions energy: -378.008 where: short stacking energy: -153.675 Base-Backbone interact. energy: -0.004 local terms energy: -161.965159 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -515.972752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.972752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.511237 (E_RNA) where: Base-Base interactions energy: -366.552 where: short stacking energy: -144.273 Base-Backbone interact. energy: -0.175 local terms energy: -150.941697 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -517.047330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.047330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.605523 (E_RNA) where: Base-Base interactions energy: -367.052 where: short stacking energy: -144.322 Base-Backbone interact. energy: -0.833 local terms energy: -149.720633 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -513.252196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.252196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.477228 (E_RNA) where: Base-Base interactions energy: -362.835 where: short stacking energy: -132.119 Base-Backbone interact. energy: -0.004 local terms energy: -150.873696 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -509.127268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.127268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.519838 (E_RNA) where: Base-Base interactions energy: -362.673 where: short stacking energy: -140.288 Base-Backbone interact. energy: -0.011 local terms energy: -146.835890 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -492.871893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.871893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.658380 (E_RNA) where: Base-Base interactions energy: -360.148 where: short stacking energy: -137.193 Base-Backbone interact. energy: 0.080 local terms energy: -133.871592 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -411.599826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.599826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.991001 (E_RNA) where: Base-Base interactions energy: -291.616 where: short stacking energy: -94.892 Base-Backbone interact. energy: -0.827 local terms energy: -121.548061 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -32.432 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -559.096072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.096072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.621976 (E_RNA) where: Base-Base interactions energy: -399.265 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.012 local terms energy: -160.345318 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -51.143 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: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -552.137636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.137636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.842382 (E_RNA) where: Base-Base interactions energy: -390.989 where: short stacking energy: -156.192 Base-Backbone interact. energy: -0.953 local terms energy: -162.357543 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -544.980366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.980366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.092450 (E_RNA) where: Base-Base interactions energy: -384.009 where: short stacking energy: -152.077 Base-Backbone interact. energy: -0.294 local terms energy: -160.789504 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -540.774399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.774399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.987652 (E_RNA) where: Base-Base interactions energy: -388.416 where: short stacking energy: -153.596 Base-Backbone interact. energy: -0.025 local terms energy: -152.546625 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -45.874 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: 471 Temperature: 1.100000 Total energy: -529.739958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.739958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.968048 (E_RNA) where: Base-Base interactions energy: -385.534 where: short stacking energy: -149.882 Base-Backbone interact. energy: -0.705 local terms energy: -143.729237 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -46.700 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: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -508.339510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.339510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.676109 (E_RNA) where: Base-Base interactions energy: -368.618 where: short stacking energy: -143.012 Base-Backbone interact. energy: -0.624 local terms energy: -139.433856 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -45.524 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: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -513.483733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.483733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.819606 (E_RNA) where: Base-Base interactions energy: -371.554 where: short stacking energy: -142.552 Base-Backbone interact. energy: -0.004 local terms energy: -142.261202 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -504.590716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.590716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.750191 (E_RNA) where: Base-Base interactions energy: -377.624 where: short stacking energy: -144.492 Base-Backbone interact. energy: -0.427 local terms energy: -126.699332 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -46.378 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: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -491.494943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.494943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.979387 (E_RNA) where: Base-Base interactions energy: -358.563 where: short stacking energy: -132.458 Base-Backbone interact. energy: 0.224 local terms energy: -133.640940 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -41.913 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: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -425.649393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.649393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.310841 (E_RNA) where: Base-Base interactions energy: -308.703 where: short stacking energy: -113.092 Base-Backbone interact. energy: 1.220 local terms energy: -120.828014 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -563.898740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.898740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.954523 (E_RNA) where: Base-Base interactions energy: -400.089 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.002 local terms energy: -163.862805 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -48.786 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: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -556.233486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.233486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.369214 (E_RNA) where: Base-Base interactions energy: -395.642 where: short stacking energy: -158.782 Base-Backbone interact. energy: -0.014 local terms energy: -160.713227 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -50.847 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: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -541.496966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.496966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.821467 (E_RNA) where: Base-Base interactions energy: -384.616 where: short stacking energy: -155.358 Base-Backbone interact. energy: -0.003 local terms energy: -157.202470 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -543.330101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.330101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.606978 (E_RNA) where: Base-Base interactions energy: -386.091 where: short stacking energy: -156.606 Base-Backbone interact. energy: -0.001 local terms energy: -157.514548 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -527.100762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.100762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.479619 (E_RNA) where: Base-Base interactions energy: -382.811 where: short stacking energy: -153.054 Base-Backbone interact. energy: -0.002 local terms energy: -144.666562 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -48.921 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: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -532.495450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.495450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.849981 (E_RNA) where: Base-Base interactions energy: -377.383 where: short stacking energy: -144.679 Base-Backbone interact. energy: -0.000 local terms energy: -155.466344 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -48.576 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: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -523.716523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.716523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.182644 (E_RNA) where: Base-Base interactions energy: -379.814 where: short stacking energy: -150.674 Base-Backbone interact. energy: -0.019 local terms energy: -144.378246 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -510.331658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.331658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.478038 (E_RNA) where: Base-Base interactions energy: -370.182 where: short stacking energy: -147.313 Base-Backbone interact. energy: -0.014 local terms energy: -141.464225 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -432.085913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.085913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.404100 (E_RNA) where: Base-Base interactions energy: -303.469 where: short stacking energy: -119.232 Base-Backbone interact. energy: -0.524 local terms energy: -137.082413 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 7.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -481.356558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.356558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.963711 (E_RNA) where: Base-Base interactions energy: -345.713 where: short stacking energy: -133.111 Base-Backbone interact. energy: -0.004 local terms energy: -136.246680 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -45.272 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: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -559.698933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.698933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.049992 (E_RNA) where: Base-Base interactions energy: -396.800 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.002 local terms energy: -163.248572 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -554.063272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.063272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.325388 (E_RNA) where: Base-Base interactions energy: -402.556 where: short stacking energy: -155.262 Base-Backbone interact. energy: -0.005 local terms energy: -151.764265 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -49.205 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: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -549.914198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.914198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.346191 (E_RNA) where: Base-Base interactions energy: -389.764 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.001 local terms energy: -160.580929 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -533.973278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.973278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.166143 (E_RNA) where: Base-Base interactions energy: -383.925 where: short stacking energy: -153.182 Base-Backbone interact. energy: -0.007 local terms energy: -150.233978 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -46.354 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: 473 Temperature: 1.100000 Total energy: -516.483488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.483488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.024036 (E_RNA) where: Base-Base interactions energy: -363.947 where: short stacking energy: -144.446 Base-Backbone interact. energy: -0.004 local terms energy: -153.343825 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.541 (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: 473 Temperature: 1.150000 Total energy: -527.484985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.484985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.972690 (E_RNA) where: Base-Base interactions energy: -373.306 where: short stacking energy: -148.358 Base-Backbone interact. energy: -0.004 local terms energy: -154.662852 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -47.366 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: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -510.166247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.166247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.438359 (E_RNA) where: Base-Base interactions energy: -356.789 where: short stacking energy: -133.406 Base-Backbone interact. energy: -0.020 local terms energy: -154.706320 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -504.666778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.666778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.941245 (E_RNA) where: Base-Base interactions energy: -365.758 where: short stacking energy: -149.025 Base-Backbone interact. energy: -0.200 local terms energy: -141.923266 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.940 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -435.173385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.173385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.483985 (E_RNA) where: Base-Base interactions energy: -316.858 where: short stacking energy: -122.503 Base-Backbone interact. energy: 1.839 local terms energy: -126.465349 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -476.758534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.758534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.275791 (E_RNA) where: Base-Base interactions energy: -342.826 where: short stacking energy: -129.813 Base-Backbone interact. energy: -0.053 local terms energy: -134.396836 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -571.782009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.782009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.973790 (E_RNA) where: Base-Base interactions energy: -406.444 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.042 local terms energy: -165.488185 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -51.344 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: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -543.955849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.955849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.539221 (E_RNA) where: Base-Base interactions energy: -383.134 where: short stacking energy: -151.441 Base-Backbone interact. energy: 0.740 local terms energy: -162.146108 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -46.009 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: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -541.873717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.873717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.121601 (E_RNA) where: Base-Base interactions energy: -379.593 where: short stacking energy: -147.029 Base-Backbone interact. energy: -0.006 local terms energy: -165.296842 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.774 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -530.392468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.392468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.807675 (E_RNA) where: Base-Base interactions energy: -379.363 where: short stacking energy: -149.720 Base-Backbone interact. energy: -0.021 local terms energy: -151.423709 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -47.200 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: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -531.122255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.122255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.299743 (E_RNA) where: Base-Base interactions energy: -375.315 where: short stacking energy: -145.797 Base-Backbone interact. energy: -0.006 local terms energy: -156.399502 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -505.921651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.921651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.392681 (E_RNA) where: Base-Base interactions energy: -356.577 where: short stacking energy: -134.778 Base-Backbone interact. energy: -0.003 local terms energy: -150.820296 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -508.458578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.458578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.009145 (E_RNA) where: Base-Base interactions energy: -352.594 where: short stacking energy: -137.130 Base-Backbone interact. energy: -0.574 local terms energy: -156.509411 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -513.303381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.303381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.168168 (E_RNA) where: Base-Base interactions energy: -359.421 where: short stacking energy: -131.406 Base-Backbone interact. energy: -0.003 local terms energy: -154.744028 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -471.387702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.387702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.952458 (E_RNA) where: Base-Base interactions energy: -348.986 where: short stacking energy: -131.502 Base-Backbone interact. energy: -0.072 local terms energy: -122.894367 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -38.507 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: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -400.005245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.005245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.835340 (E_RNA) where: Base-Base interactions energy: -298.037 where: short stacking energy: -100.581 Base-Backbone interact. energy: -0.163 local terms energy: -106.635329 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 4.830 (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: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -564.200387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.200387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.248183 (E_RNA) where: Base-Base interactions energy: -395.387 where: short stacking energy: -155.653 Base-Backbone interact. energy: -0.001 local terms energy: -168.860504 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -548.981394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.981394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.463316 (E_RNA) where: Base-Base interactions energy: -393.721 where: short stacking energy: -157.040 Base-Backbone interact. energy: -0.168 local terms energy: -155.647030 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -541.827860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.827860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.452353 (E_RNA) where: Base-Base interactions energy: -387.593 where: short stacking energy: -155.769 Base-Backbone interact. energy: -0.001 local terms energy: -155.165587 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -538.457021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.457021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.126455 (E_RNA) where: Base-Base interactions energy: -375.839 where: short stacking energy: -151.484 Base-Backbone interact. energy: -0.008 local terms energy: -163.446361 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -526.051501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.051501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.626094 (E_RNA) where: Base-Base interactions energy: -380.024 where: short stacking energy: -154.507 Base-Backbone interact. energy: -0.017 local terms energy: -146.584804 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -520.552236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.552236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.983849 (E_RNA) where: Base-Base interactions energy: -372.889 where: short stacking energy: -151.579 Base-Backbone interact. energy: 0.010 local terms energy: -148.196372 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -522.101212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.101212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.554505 (E_RNA) where: Base-Base interactions energy: -369.212 where: short stacking energy: -143.719 Base-Backbone interact. energy: -0.008 local terms energy: -154.386545 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -510.531557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.531557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.966834 (E_RNA) where: Base-Base interactions energy: -378.253 where: short stacking energy: -146.580 Base-Backbone interact. energy: -0.003 local terms energy: -132.710047 where: bonds (distance) C4'-P energy: -7.877 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -44.917 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: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -473.739608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.739608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.008552 (E_RNA) where: Base-Base interactions energy: -352.029 where: short stacking energy: -136.377 Base-Backbone interact. energy: -0.031 local terms energy: -121.948389 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -404.651500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.651500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.637673 (E_RNA) where: Base-Base interactions energy: -300.284 where: short stacking energy: -98.346 Base-Backbone interact. energy: -0.119 local terms energy: -105.234442 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -562.874811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.874811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.117304 (E_RNA) where: Base-Base interactions energy: -391.921 where: short stacking energy: -156.334 Base-Backbone interact. energy: -0.001 local terms energy: -171.367166 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -548.449997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.449997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.535183 (E_RNA) where: Base-Base interactions energy: -392.063 where: short stacking energy: -155.268 Base-Backbone interact. energy: -0.033 local terms energy: -156.439266 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -49.652 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: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -545.453874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.453874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.957004 (E_RNA) where: Base-Base interactions energy: -389.489 where: short stacking energy: -155.474 Base-Backbone interact. energy: -0.007 local terms energy: -156.461023 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -535.164511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.164511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.871834 (E_RNA) where: Base-Base interactions energy: -378.593 where: short stacking energy: -146.340 Base-Backbone interact. energy: -0.400 local terms energy: -156.878732 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -534.138725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.138725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.356259 (E_RNA) where: Base-Base interactions energy: -390.432 where: short stacking energy: -154.385 Base-Backbone interact. energy: -0.044 local terms energy: -144.117568 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -528.774877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.774877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.069814 (E_RNA) where: Base-Base interactions energy: -386.463 where: short stacking energy: -157.978 Base-Backbone interact. energy: -0.001 local terms energy: -142.606316 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -48.923 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: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -516.044491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.044491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.503987 (E_RNA) where: Base-Base interactions energy: -371.266 where: short stacking energy: -149.196 Base-Backbone interact. energy: -0.009 local terms energy: -145.551485 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -510.687981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.687981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.242358 (E_RNA) where: Base-Base interactions energy: -370.319 where: short stacking energy: -150.918 Base-Backbone interact. energy: -0.159 local terms energy: -140.764431 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -493.811727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.811727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.152165 (E_RNA) where: Base-Base interactions energy: -364.317 where: short stacking energy: -139.399 Base-Backbone interact. energy: -0.375 local terms energy: -129.459614 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -9.840 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -400.166187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.166187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.711314 (E_RNA) where: Base-Base interactions energy: -286.865 where: short stacking energy: -109.452 Base-Backbone interact. energy: -0.896 local terms energy: -119.949703 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -566.180122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.180122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.453691 (E_RNA) where: Base-Base interactions energy: -394.357 where: short stacking energy: -162.993 Base-Backbone interact. energy: -0.042 local terms energy: -172.055142 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -49.890 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: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -553.700650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.700650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.994017 (E_RNA) where: Base-Base interactions energy: -397.011 where: short stacking energy: -150.038 Base-Backbone interact. energy: -0.003 local terms energy: -156.980464 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -47.627 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: 477 Temperature: 1.000000 Total energy: -544.994847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.994847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.092883 (E_RNA) where: Base-Base interactions energy: -389.265 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.065 local terms energy: -156.582344 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -532.085742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.085742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.436006 (E_RNA) where: Base-Base interactions energy: -387.396 where: short stacking energy: -154.796 Base-Backbone interact. energy: 0.551 local terms energy: -145.590861 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -519.197385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.197385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.591073 (E_RNA) where: Base-Base interactions energy: -378.377 where: short stacking energy: -147.975 Base-Backbone interact. energy: -0.418 local terms energy: -140.795955 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -45.779 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: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -492.704098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.704098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.875645 (E_RNA) where: Base-Base interactions energy: -360.921 where: short stacking energy: -140.167 Base-Backbone interact. energy: 0.007 local terms energy: -134.333505 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -513.894232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.894232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.071844 (E_RNA) where: Base-Base interactions energy: -367.993 where: short stacking energy: -137.234 Base-Backbone interact. energy: -0.001 local terms energy: -146.077473 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -43.962 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: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -495.856586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.856586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.313692 (E_RNA) where: Base-Base interactions energy: -356.694 where: short stacking energy: -138.931 Base-Backbone interact. energy: 1.092 local terms energy: -140.711859 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -510.003661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.003661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.123452 (E_RNA) where: Base-Base interactions energy: -363.556 where: short stacking energy: -145.403 Base-Backbone interact. energy: -0.030 local terms energy: -146.537263 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -48.986 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: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -416.867846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.867846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.902053 (E_RNA) where: Base-Base interactions energy: -302.646 where: short stacking energy: -112.846 Base-Backbone interact. energy: 0.983 local terms energy: -117.846633 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -564.464695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.464695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.658887 (E_RNA) where: Base-Base interactions energy: -405.581 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.001 local terms energy: -159.866592 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -565.515782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.515782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.554917 (E_RNA) where: Base-Base interactions energy: -397.518 where: short stacking energy: -156.206 Base-Backbone interact. energy: -0.006 local terms energy: -168.030847 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -542.851477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.851477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.589155 (E_RNA) where: Base-Base interactions energy: -386.969 where: short stacking energy: -154.093 Base-Backbone interact. energy: -0.101 local terms energy: -156.519189 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -48.727 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: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -531.102616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.102616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.206719 (E_RNA) where: Base-Base interactions energy: -377.177 where: short stacking energy: -146.062 Base-Backbone interact. energy: -0.034 local terms energy: -153.995780 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -519.408594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.408594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.105665 (E_RNA) where: Base-Base interactions energy: -376.628 where: short stacking energy: -142.761 Base-Backbone interact. energy: -0.017 local terms energy: -143.460643 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -487.368791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.368791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.843751 (E_RNA) where: Base-Base interactions energy: -354.940 where: short stacking energy: -131.917 Base-Backbone interact. energy: -0.493 local terms energy: -134.240704 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -515.250911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.250911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.694294 (E_RNA) where: Base-Base interactions energy: -371.747 where: short stacking energy: -146.936 Base-Backbone interact. energy: -0.004 local terms energy: -143.943774 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -45.692 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: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -505.789351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.789351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.113221 (E_RNA) where: Base-Base interactions energy: -369.917 where: short stacking energy: -143.877 Base-Backbone interact. energy: -0.010 local terms energy: -136.185901 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -44.739 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: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -498.122956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.122956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.693035 (E_RNA) where: Base-Base interactions energy: -359.418 where: short stacking energy: -145.131 Base-Backbone interact. energy: -0.177 local terms energy: -139.110421 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -428.193405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.193405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.861822 (E_RNA) where: Base-Base interactions energy: -305.411 where: short stacking energy: -118.135 Base-Backbone interact. energy: -0.332 local terms energy: -126.119054 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -560.745849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.745849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.893855 (E_RNA) where: Base-Base interactions energy: -398.213 where: short stacking energy: -155.823 Base-Backbone interact. energy: -0.003 local terms energy: -162.706353 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -560.304974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.304974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.672599 (E_RNA) where: Base-Base interactions energy: -392.455 where: short stacking energy: -155.727 Base-Backbone interact. energy: -0.238 local terms energy: -167.979609 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -537.374873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.374873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.804936 (E_RNA) where: Base-Base interactions energy: -382.436 where: short stacking energy: -152.503 Base-Backbone interact. energy: -0.001 local terms energy: -155.500559 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -535.090449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.090449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.504621 (E_RNA) where: Base-Base interactions energy: -387.862 where: short stacking energy: -159.704 Base-Backbone interact. energy: -0.190 local terms energy: -147.452669 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -519.701840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.701840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.891617 (E_RNA) where: Base-Base interactions energy: -370.359 where: short stacking energy: -141.507 Base-Backbone interact. energy: -0.043 local terms energy: -149.548363 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -516.099351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.099351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.688277 (E_RNA) where: Base-Base interactions energy: -367.347 where: short stacking energy: -142.594 Base-Backbone interact. energy: -0.003 local terms energy: -151.184263 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -478.739293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.739293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.424580 (E_RNA) where: Base-Base interactions energy: -351.926 where: short stacking energy: -127.753 Base-Backbone interact. energy: -0.228 local terms energy: -129.270861 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -505.221990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.221990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.743763 (E_RNA) where: Base-Base interactions energy: -356.181 where: short stacking energy: -140.616 Base-Backbone interact. energy: -0.124 local terms energy: -149.438249 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -47.158 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: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -505.134079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.134079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.564773 (E_RNA) where: Base-Base interactions energy: -377.298 where: short stacking energy: -142.019 Base-Backbone interact. energy: -0.015 local terms energy: -128.251303 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -45.315 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: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -441.490835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.490835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.400777 (E_RNA) where: Base-Base interactions energy: -325.839 where: short stacking energy: -126.007 Base-Backbone interact. energy: -0.637 local terms energy: -116.759001 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -10.841 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -556.365376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.365376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.680590 (E_RNA) where: Base-Base interactions energy: -389.277 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.002 local terms energy: -167.586582 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -547.289432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.289432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.497979 (E_RNA) where: Base-Base interactions energy: -392.613 where: short stacking energy: -155.878 Base-Backbone interact. energy: -0.006 local terms energy: -154.878965 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -51.670 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: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -551.979455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.979455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.422759 (E_RNA) where: Base-Base interactions energy: -392.717 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.009 local terms energy: -159.982313 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -527.523234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.523234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.399817 (E_RNA) where: Base-Base interactions energy: -374.464 where: short stacking energy: -147.311 Base-Backbone interact. energy: -0.001 local terms energy: -153.934962 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -531.001326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.001326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.250256 (E_RNA) where: Base-Base interactions energy: -380.726 where: short stacking energy: -149.985 Base-Backbone interact. energy: -0.035 local terms energy: -150.489103 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -47.177 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: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -498.170545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.170545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.925534 (E_RNA) where: Base-Base interactions energy: -353.410 where: short stacking energy: -140.114 Base-Backbone interact. energy: -0.019 local terms energy: -145.496757 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -529.111546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.111546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.803645 (E_RNA) where: Base-Base interactions energy: -369.946 where: short stacking energy: -150.432 Base-Backbone interact. energy: -0.065 local terms energy: -159.792343 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -48.816 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: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -465.203601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.203601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.458735 (E_RNA) where: Base-Base interactions energy: -344.597 where: short stacking energy: -124.887 Base-Backbone interact. energy: 1.116 local terms energy: -123.977991 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -483.691670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.691670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.964054 (E_RNA) where: Base-Base interactions energy: -356.152 where: short stacking energy: -134.437 Base-Backbone interact. energy: -0.859 local terms energy: -126.992851 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -11.827 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -496.034351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.034351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.518638 (E_RNA) where: Base-Base interactions energy: -357.367 where: short stacking energy: -145.326 Base-Backbone interact. energy: -0.022 local terms energy: -139.129788 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -556.369447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.369447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.567244 (E_RNA) where: Base-Base interactions energy: -392.938 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.589 local terms energy: -163.040327 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -549.854000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.854000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.076387 (E_RNA) where: Base-Base interactions energy: -393.497 where: short stacking energy: -153.022 Base-Backbone interact. energy: -0.003 local terms energy: -156.577089 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -45.561 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: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -544.637158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.637158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.885918 (E_RNA) where: Base-Base interactions energy: -384.997 where: short stacking energy: -150.229 Base-Backbone interact. energy: -0.020 local terms energy: -159.868252 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -49.130 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: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -538.008563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.008563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.625594 (E_RNA) where: Base-Base interactions energy: -381.425 where: short stacking energy: -152.861 Base-Backbone interact. energy: -0.244 local terms energy: -156.956478 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -524.762206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.762206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.205463 (E_RNA) where: Base-Base interactions energy: -375.944 where: short stacking energy: -151.488 Base-Backbone interact. energy: -0.012 local terms energy: -150.186229 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -523.151913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.151913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.244393 (E_RNA) where: Base-Base interactions energy: -370.908 where: short stacking energy: -145.325 Base-Backbone interact. energy: 2.460 local terms energy: -154.796186 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -493.621483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.621483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.870886 (E_RNA) where: Base-Base interactions energy: -360.419 where: short stacking energy: -130.294 Base-Backbone interact. energy: 1.197 local terms energy: -134.649487 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -42.511 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: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -508.973478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.973478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.377924 (E_RNA) where: Base-Base interactions energy: -359.081 where: short stacking energy: -138.017 Base-Backbone interact. energy: -0.176 local terms energy: -150.120294 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -473.253945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.253945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.849074 (E_RNA) where: Base-Base interactions energy: -331.194 where: short stacking energy: -125.216 Base-Backbone interact. energy: -0.130 local terms energy: -142.524719 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -486.985219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.985219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.780735 (E_RNA) where: Base-Base interactions energy: -369.114 where: short stacking energy: -147.776 Base-Backbone interact. energy: -0.121 local terms energy: -118.545689 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -47.651 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: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -557.238838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.238838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.415164 (E_RNA) where: Base-Base interactions energy: -390.459 where: short stacking energy: -153.023 Base-Backbone interact. energy: -0.011 local terms energy: -166.945057 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -49.166 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: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -546.449136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.449136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.582666 (E_RNA) where: Base-Base interactions energy: -388.618 where: short stacking energy: -155.979 Base-Backbone interact. energy: -0.309 local terms energy: -157.655476 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -554.059003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.059003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.332882 (E_RNA) where: Base-Base interactions energy: -392.909 where: short stacking energy: -156.100 Base-Backbone interact. energy: -0.001 local terms energy: -161.422519 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -49.573 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: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -543.354131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.354131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.608351 (E_RNA) where: Base-Base interactions energy: -385.552 where: short stacking energy: -148.455 Base-Backbone interact. energy: -0.001 local terms energy: -158.055456 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -530.847243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.847243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.155145 (E_RNA) where: Base-Base interactions energy: -390.050 where: short stacking energy: -157.264 Base-Backbone interact. energy: -0.215 local terms energy: -140.890086 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -44.699 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: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -527.214874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.214874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.555379 (E_RNA) where: Base-Base interactions energy: -374.125 where: short stacking energy: -149.761 Base-Backbone interact. energy: -0.242 local terms energy: -153.188179 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -513.269931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.269931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.545434 (E_RNA) where: Base-Base interactions energy: -366.790 where: short stacking energy: -142.825 Base-Backbone interact. energy: -0.294 local terms energy: -146.461140 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -46.087 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: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -482.972735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.972735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.715096 (E_RNA) where: Base-Base interactions energy: -356.477 where: short stacking energy: -133.819 Base-Backbone interact. energy: -0.187 local terms energy: -127.051317 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -491.012057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.012057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.469364 (E_RNA) where: Base-Base interactions energy: -362.112 where: short stacking energy: -133.643 Base-Backbone interact. energy: -0.010 local terms energy: -129.347155 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -452.551440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.551440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.986203 (E_RNA) where: Base-Base interactions energy: -323.482 where: short stacking energy: -126.456 Base-Backbone interact. energy: -0.007 local terms energy: -132.496771 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -558.637478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.637478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.838937 (E_RNA) where: Base-Base interactions energy: -392.263 where: short stacking energy: -153.135 Base-Backbone interact. energy: -0.012 local terms energy: -166.564227 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -50.213 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: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -559.069823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.069823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.159177 (E_RNA) where: Base-Base interactions energy: -401.073 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.008 local terms energy: -158.078263 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -53.466 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: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -545.211433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.211433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.600379 (E_RNA) where: Base-Base interactions energy: -390.996 where: short stacking energy: -151.067 Base-Backbone interact. energy: -0.001 local terms energy: -154.605541 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -539.223031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.223031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.540473 (E_RNA) where: Base-Base interactions energy: -394.279 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.589 local terms energy: -144.783966 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -531.174004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.174004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.539362 (E_RNA) where: Base-Base interactions energy: -386.348 where: short stacking energy: -154.821 Base-Backbone interact. energy: -0.290 local terms energy: -144.902279 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -47.317 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: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -535.454817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.454817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.600369 (E_RNA) where: Base-Base interactions energy: -381.595 where: short stacking energy: -157.230 Base-Backbone interact. energy: -0.012 local terms energy: -153.993267 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -48.739 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: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -524.574009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.574009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.158624 (E_RNA) where: Base-Base interactions energy: -370.958 where: short stacking energy: -149.624 Base-Backbone interact. energy: -0.014 local terms energy: -154.186088 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -46.765 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: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -501.332318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.332318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.058632 (E_RNA) where: Base-Base interactions energy: -357.292 where: short stacking energy: -135.804 Base-Backbone interact. energy: -0.826 local terms energy: -144.383604 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -468.141532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.141532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.416502 (E_RNA) where: Base-Base interactions energy: -339.675 where: short stacking energy: -128.533 Base-Backbone interact. energy: -0.020 local terms energy: -129.721848 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -450.284509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.284509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.270483 (E_RNA) where: Base-Base interactions energy: -328.781 where: short stacking energy: -125.095 Base-Backbone interact. energy: -0.115 local terms energy: -122.374442 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -559.499226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.499226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.665611 (E_RNA) where: Base-Base interactions energy: -395.397 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.103 local terms energy: -164.165175 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -545.880684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.880684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.017992 (E_RNA) where: Base-Base interactions energy: -392.036 where: short stacking energy: -153.021 Base-Backbone interact. energy: -0.006 local terms energy: -155.246001 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -545.719092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.719092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.106029 (E_RNA) where: Base-Base interactions energy: -385.753 where: short stacking energy: -151.452 Base-Backbone interact. energy: -0.009 local terms energy: -160.343847 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -532.989079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.989079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.141747 (E_RNA) where: Base-Base interactions energy: -380.409 where: short stacking energy: -146.456 Base-Backbone interact. energy: -0.003 local terms energy: -152.729768 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -46.558 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: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -523.475873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.475873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.796953 (E_RNA) where: Base-Base interactions energy: -387.111 where: short stacking energy: -156.126 Base-Backbone interact. energy: -0.154 local terms energy: -138.975443 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -531.340398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.340398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.868295 (E_RNA) where: Base-Base interactions energy: -387.361 where: short stacking energy: -154.452 Base-Backbone interact. energy: -0.036 local terms energy: -144.471770 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -498.723643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.723643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.542829 (E_RNA) where: Base-Base interactions energy: -353.515 where: short stacking energy: -138.384 Base-Backbone interact. energy: -0.009 local terms energy: -146.101057 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -505.213618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.213618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.796569 (E_RNA) where: Base-Base interactions energy: -361.529 where: short stacking energy: -139.641 Base-Backbone interact. energy: -0.045 local terms energy: -144.222116 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -46.246 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: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -484.251755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.251755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.879114 (E_RNA) where: Base-Base interactions energy: -346.933 where: short stacking energy: -136.646 Base-Backbone interact. energy: -0.494 local terms energy: -137.452677 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -47.436 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: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -480.360098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.360098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.653850 (E_RNA) where: Base-Base interactions energy: -366.836 where: short stacking energy: -136.569 Base-Backbone interact. energy: -0.038 local terms energy: -113.907904 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -557.936955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.936955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.330271 (E_RNA) where: Base-Base interactions energy: -397.454 where: short stacking energy: -164.724 Base-Backbone interact. energy: 0.079 local terms energy: -160.955721 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -543.609844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.609844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.845997 (E_RNA) where: Base-Base interactions energy: -390.895 where: short stacking energy: -153.300 Base-Backbone interact. energy: -0.037 local terms energy: -152.914852 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -45.862 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: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -545.475183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.475183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.545300 (E_RNA) where: Base-Base interactions energy: -389.054 where: short stacking energy: -153.217 Base-Backbone interact. energy: -0.018 local terms energy: -156.472559 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -527.437401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.437401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.849206 (E_RNA) where: Base-Base interactions energy: -372.758 where: short stacking energy: -146.155 Base-Backbone interact. energy: -0.138 local terms energy: -154.952853 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -46.608 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: 485 Temperature: 1.100000 Total energy: -533.316419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.316419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.778043 (E_RNA) where: Base-Base interactions energy: -384.124 where: short stacking energy: -151.104 Base-Backbone interact. energy: -0.017 local terms energy: -149.637623 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -48.394 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: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -505.705433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.705433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.743749 (E_RNA) where: Base-Base interactions energy: -374.117 where: short stacking energy: -154.666 Base-Backbone interact. energy: -0.262 local terms energy: -136.424440 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -531.267808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.267808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.370159 (E_RNA) where: Base-Base interactions energy: -385.549 where: short stacking energy: -154.590 Base-Backbone interact. energy: -0.002 local terms energy: -145.819021 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -496.177344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.177344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.093987 (E_RNA) where: Base-Base interactions energy: -357.014 where: short stacking energy: -126.229 Base-Backbone interact. energy: -0.026 local terms energy: -140.054014 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -44.518 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: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -497.859020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.859020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.257944 (E_RNA) where: Base-Base interactions energy: -362.105 where: short stacking energy: -146.890 Base-Backbone interact. energy: -0.009 local terms energy: -136.144421 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -44.527 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: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -492.775293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.775293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.477495 (E_RNA) where: Base-Base interactions energy: -360.384 where: short stacking energy: -134.772 Base-Backbone interact. energy: -0.005 local terms energy: -133.088569 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -44.833 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: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -559.632568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.632568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.940331 (E_RNA) where: Base-Base interactions energy: -396.796 where: short stacking energy: -157.470 Base-Backbone interact. energy: -0.000 local terms energy: -163.143794 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -46.948 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: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -542.141017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.141017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.254737 (E_RNA) where: Base-Base interactions energy: -386.869 where: short stacking energy: -147.017 Base-Backbone interact. energy: -0.242 local terms energy: -155.144277 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -552.101310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.101310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.370794 (E_RNA) where: Base-Base interactions energy: -390.710 where: short stacking energy: -154.720 Base-Backbone interact. energy: -0.125 local terms energy: -161.676947 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -537.726685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.726685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.064074 (E_RNA) where: Base-Base interactions energy: -376.151 where: short stacking energy: -150.297 Base-Backbone interact. energy: -0.001 local terms energy: -161.912459 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -519.089445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.089445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.350126 (E_RNA) where: Base-Base interactions energy: -365.693 where: short stacking energy: -139.716 Base-Backbone interact. energy: -0.008 local terms energy: -153.649147 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -523.214180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.214180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.545418 (E_RNA) where: Base-Base interactions energy: -376.282 where: short stacking energy: -146.838 Base-Backbone interact. energy: -0.240 local terms energy: -147.023848 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -46.319 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: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -510.103795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.103795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.572962 (E_RNA) where: Base-Base interactions energy: -371.459 where: short stacking energy: -153.322 Base-Backbone interact. energy: -0.027 local terms energy: -139.086832 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -46.840 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: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -503.122268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.122268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.694573 (E_RNA) where: Base-Base interactions energy: -361.846 where: short stacking energy: -139.542 Base-Backbone interact. energy: -0.002 local terms energy: -141.846778 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -504.555691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.555691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.772931 (E_RNA) where: Base-Base interactions energy: -365.153 where: short stacking energy: -131.250 Base-Backbone interact. energy: -0.015 local terms energy: -139.605061 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -47.919 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: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -492.438922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.438922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.766397 (E_RNA) where: Base-Base interactions energy: -363.350 where: short stacking energy: -137.194 Base-Backbone interact. energy: -0.078 local terms energy: -129.337902 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -44.038 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: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -558.674231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.674231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.102812 (E_RNA) where: Base-Base interactions energy: -391.551 where: short stacking energy: -162.396 Base-Backbone interact. energy: 0.608 local terms energy: -168.159900 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -49.746 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: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -558.599591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.599591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.898543 (E_RNA) where: Base-Base interactions energy: -396.775 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.163 local terms energy: -161.960357 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -542.060182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.060182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.233684 (E_RNA) where: Base-Base interactions energy: -384.038 where: short stacking energy: -151.495 Base-Backbone interact. energy: -0.123 local terms energy: -158.072641 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -47.141 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: 487 Temperature: 1.050000 Total energy: -536.793799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.793799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.357416 (E_RNA) where: Base-Base interactions energy: -385.921 where: short stacking energy: -152.484 Base-Backbone interact. energy: -0.006 local terms energy: -151.577546 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -536.357857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.357857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.501678 (E_RNA) where: Base-Base interactions energy: -382.016 where: short stacking energy: -157.264 Base-Backbone interact. energy: -0.077 local terms energy: -154.437116 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -528.952406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.952406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.171886 (E_RNA) where: Base-Base interactions energy: -371.763 where: short stacking energy: -140.623 Base-Backbone interact. energy: -0.112 local terms energy: -157.296383 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -508.121316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.121316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.533036 (E_RNA) where: Base-Base interactions energy: -363.991 where: short stacking energy: -140.813 Base-Backbone interact. energy: -0.028 local terms energy: -144.514102 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -45.728 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: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -505.675771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.675771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.537899 (E_RNA) where: Base-Base interactions energy: -367.676 where: short stacking energy: -142.735 Base-Backbone interact. energy: -0.026 local terms energy: -138.836665 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -494.511902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.511902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.316562 (E_RNA) where: Base-Base interactions energy: -350.647 where: short stacking energy: -141.276 Base-Backbone interact. energy: 0.049 local terms energy: -144.718478 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -495.748193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.748193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.947154 (E_RNA) where: Base-Base interactions energy: -356.947 where: short stacking energy: -134.967 Base-Backbone interact. energy: -0.008 local terms energy: -139.591417 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -557.037772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.037772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.037772 (E_RNA) where: Base-Base interactions energy: -395.868 where: short stacking energy: -160.932 Base-Backbone interact. energy: -0.006 local terms energy: -161.970441 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -545.200196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.200196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.712943 (E_RNA) where: Base-Base interactions energy: -379.056 where: short stacking energy: -149.128 Base-Backbone interact. energy: -0.009 local terms energy: -166.951124 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -537.452829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.452829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.608748 (E_RNA) where: Base-Base interactions energy: -384.008 where: short stacking energy: -147.588 Base-Backbone interact. energy: -0.000 local terms energy: -153.600213 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -44.005 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: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -545.732042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.732042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.845931 (E_RNA) where: Base-Base interactions energy: -392.210 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.003 local terms energy: -153.632965 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -48.213 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: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -533.132889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.132889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.634631 (E_RNA) where: Base-Base interactions energy: -376.070 where: short stacking energy: -142.428 Base-Backbone interact. energy: -0.142 local terms energy: -157.422907 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -503.261310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.261310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.990968 (E_RNA) where: Base-Base interactions energy: -360.293 where: short stacking energy: -137.134 Base-Backbone interact. energy: -0.001 local terms energy: -144.976651 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -504.898817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.898817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.291905 (E_RNA) where: Base-Base interactions energy: -362.877 where: short stacking energy: -142.254 Base-Backbone interact. energy: -0.024 local terms energy: -142.390514 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -496.186630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.186630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.735567 (E_RNA) where: Base-Base interactions energy: -355.046 where: short stacking energy: -130.106 Base-Backbone interact. energy: -0.042 local terms energy: -141.646725 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -511.777028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.777028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.120360 (E_RNA) where: Base-Base interactions energy: -368.345 where: short stacking energy: -142.639 Base-Backbone interact. energy: -0.042 local terms energy: -143.733275 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -496.200806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.200806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.590960 (E_RNA) where: Base-Base interactions energy: -362.699 where: short stacking energy: -144.660 Base-Backbone interact. energy: -0.006 local terms energy: -133.885348 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -559.370987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.370987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.573553 (E_RNA) where: Base-Base interactions energy: -388.930 where: short stacking energy: -155.528 Base-Backbone interact. energy: -0.001 local terms energy: -170.642004 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -51.512 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: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -551.227833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.227833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.598177 (E_RNA) where: Base-Base interactions energy: -386.842 where: short stacking energy: -152.958 Base-Backbone interact. energy: -0.003 local terms energy: -164.753782 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -51.324 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: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -548.989249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.989249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.634373 (E_RNA) where: Base-Base interactions energy: -392.920 where: short stacking energy: -153.135 Base-Backbone interact. energy: -0.089 local terms energy: -156.829393 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.645 (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: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -541.326634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.326634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.709495 (E_RNA) where: Base-Base interactions energy: -379.491 where: short stacking energy: -144.266 Base-Backbone interact. energy: -0.002 local terms energy: -162.216019 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -525.608158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.608158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.156229 (E_RNA) where: Base-Base interactions energy: -372.695 where: short stacking energy: -149.701 Base-Backbone interact. energy: -0.239 local terms energy: -153.222755 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -531.058226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.058226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.404831 (E_RNA) where: Base-Base interactions energy: -378.091 where: short stacking energy: -144.300 Base-Backbone interact. energy: -0.012 local terms energy: -153.301618 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -48.747 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: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -504.436941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.436941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.256851 (E_RNA) where: Base-Base interactions energy: -361.312 where: short stacking energy: -144.733 Base-Backbone interact. energy: -0.004 local terms energy: -144.362487 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -514.264759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.264759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.131752 (E_RNA) where: Base-Base interactions energy: -363.164 where: short stacking energy: -148.225 Base-Backbone interact. energy: -0.012 local terms energy: -151.955198 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -48.709 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: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -499.092266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.092266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.529954 (E_RNA) where: Base-Base interactions energy: -366.581 where: short stacking energy: -135.931 Base-Backbone interact. energy: -0.244 local terms energy: -132.705301 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -48.096 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: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -493.739218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.739218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.124120 (E_RNA) where: Base-Base interactions energy: -360.633 where: short stacking energy: -145.344 Base-Backbone interact. energy: -0.006 local terms energy: -133.485811 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -541.878752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.878752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.169326 (E_RNA) where: Base-Base interactions energy: -378.493 where: short stacking energy: -152.301 Base-Backbone interact. energy: -0.002 local terms energy: -163.675087 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -557.030758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.030758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.856484 (E_RNA) where: Base-Base interactions energy: -394.162 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.328 local terms energy: -163.366053 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -552.495217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.495217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.750750 (E_RNA) where: Base-Base interactions energy: -392.645 where: short stacking energy: -154.507 Base-Backbone interact. energy: -0.002 local terms energy: -160.104461 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -542.312464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.312464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.376187 (E_RNA) where: Base-Base interactions energy: -385.207 where: short stacking energy: -153.812 Base-Backbone interact. energy: -0.002 local terms energy: -158.333840 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -523.158069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.158069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.341646 (E_RNA) where: Base-Base interactions energy: -361.532 where: short stacking energy: -141.176 Base-Backbone interact. energy: -0.022 local terms energy: -161.787716 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -520.184572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.184572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.452852 (E_RNA) where: Base-Base interactions energy: -378.531 where: short stacking energy: -140.785 Base-Backbone interact. energy: 0.903 local terms energy: -142.824477 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -42.510 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: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -525.481732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.481732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.677264 (E_RNA) where: Base-Base interactions energy: -379.903 where: short stacking energy: -151.650 Base-Backbone interact. energy: -0.002 local terms energy: -146.046270 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -491.821932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.821932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.464311 (E_RNA) where: Base-Base interactions energy: -336.978 where: short stacking energy: -127.841 Base-Backbone interact. energy: -0.002 local terms energy: -155.972643 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -500.642626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.642626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.338235 (E_RNA) where: Base-Base interactions energy: -365.374 where: short stacking energy: -140.956 Base-Backbone interact. energy: -0.071 local terms energy: -136.116610 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -487.724772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.724772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.035176 (E_RNA) where: Base-Base interactions energy: -356.986 where: short stacking energy: -136.707 Base-Backbone interact. energy: -0.003 local terms energy: -131.045935 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -47.945 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: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -554.200090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.200090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.331884 (E_RNA) where: Base-Base interactions energy: -392.164 where: short stacking energy: -156.520 Base-Backbone interact. energy: -0.001 local terms energy: -162.166561 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -50.569 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: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -547.609596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.609596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.907354 (E_RNA) where: Base-Base interactions energy: -393.035 where: short stacking energy: -155.973 Base-Backbone interact. energy: -0.001 local terms energy: -154.871473 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -546.493986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.493986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.720408 (E_RNA) where: Base-Base interactions energy: -390.618 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.002 local terms energy: -156.889514 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -545.097947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.097947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.299890 (E_RNA) where: Base-Base interactions energy: -393.786 where: short stacking energy: -153.643 Base-Backbone interact. energy: -0.005 local terms energy: -151.509446 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -47.057 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: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -521.884744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.884744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.170010 (E_RNA) where: Base-Base interactions energy: -374.477 where: short stacking energy: -147.174 Base-Backbone interact. energy: -0.016 local terms energy: -147.677141 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -524.580210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.580210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.907309 (E_RNA) where: Base-Base interactions energy: -367.146 where: short stacking energy: -144.881 Base-Backbone interact. energy: -0.001 local terms energy: -157.759861 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -534.481056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.481056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.890661 (E_RNA) where: Base-Base interactions energy: -377.493 where: short stacking energy: -153.968 Base-Backbone interact. energy: 0.227 local terms energy: -157.759762 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -478.967519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.967519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.596041 (E_RNA) where: Base-Base interactions energy: -347.319 where: short stacking energy: -134.582 Base-Backbone interact. energy: -0.025 local terms energy: -135.189052 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -475.410391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.410391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.636836 (E_RNA) where: Base-Base interactions energy: -352.905 where: short stacking energy: -132.585 Base-Backbone interact. energy: -0.091 local terms energy: -122.641360 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -496.993098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.993098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.824476 (E_RNA) where: Base-Base interactions energy: -355.908 where: short stacking energy: -137.001 Base-Backbone interact. energy: -0.632 local terms energy: -141.283961 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -43.011 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: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -560.323764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.323764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.719990 (E_RNA) where: Base-Base interactions energy: -399.018 where: short stacking energy: -158.294 Base-Backbone interact. energy: -0.027 local terms energy: -161.674934 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -554.995417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.995417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.280502 (E_RNA) where: Base-Base interactions energy: -392.799 where: short stacking energy: -150.519 Base-Backbone interact. energy: -0.077 local terms energy: -162.404287 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -552.739055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.739055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.072013 (E_RNA) where: Base-Base interactions energy: -387.954 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.290 local terms energy: -164.827358 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -50.804 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: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -544.341895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.341895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.902817 (E_RNA) where: Base-Base interactions energy: -386.986 where: short stacking energy: -153.682 Base-Backbone interact. energy: -0.065 local terms energy: -157.851322 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -50.765 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: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -525.773530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.773530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.059813 (E_RNA) where: Base-Base interactions energy: -366.213 where: short stacking energy: -139.926 Base-Backbone interact. energy: -0.252 local terms energy: -159.594539 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -50.576 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: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -520.933377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.933377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.346079 (E_RNA) where: Base-Base interactions energy: -376.173 where: short stacking energy: -151.292 Base-Backbone interact. energy: -0.329 local terms energy: -144.843863 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -490.787643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.787643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.914545 (E_RNA) where: Base-Base interactions energy: -357.187 where: short stacking energy: -142.818 Base-Backbone interact. energy: -0.944 local terms energy: -134.782845 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -516.456369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.456369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.222450 (E_RNA) where: Base-Base interactions energy: -357.308 where: short stacking energy: -144.253 Base-Backbone interact. energy: -0.002 local terms energy: -159.912850 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -48.139 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: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -503.426404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.426404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.373863 (E_RNA) where: Base-Base interactions energy: -365.767 where: short stacking energy: -143.859 Base-Backbone interact. energy: -0.007 local terms energy: -138.600066 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -480.846544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.846544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.010404 (E_RNA) where: Base-Base interactions energy: -346.506 where: short stacking energy: -131.497 Base-Backbone interact. energy: -0.003 local terms energy: -135.030560 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -561.893102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.893102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.033634 (E_RNA) where: Base-Base interactions energy: -401.265 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.002 local terms energy: -162.679190 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -559.651510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.651510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.890354 (E_RNA) where: Base-Base interactions energy: -396.520 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.129 local terms energy: -163.241579 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -50.106 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: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -542.252620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.252620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.187442 (E_RNA) where: Base-Base interactions energy: -393.763 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.212 local terms energy: -149.212565 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -47.962 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: 4, replica: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -543.502452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.502452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.840566 (E_RNA) where: Base-Base interactions energy: -383.101 where: short stacking energy: -148.154 Base-Backbone interact. energy: -0.008 local terms energy: -160.983799 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -25.297 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: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -526.969832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.969832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.205863 (E_RNA) where: Base-Base interactions energy: -373.418 where: short stacking energy: -150.882 Base-Backbone interact. energy: -0.315 local terms energy: -155.679646 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -505.274429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.274429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.475665 (E_RNA) where: Base-Base interactions energy: -369.641 where: short stacking energy: -142.953 Base-Backbone interact. energy: -0.006 local terms energy: -135.828970 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -500.012296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.012296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.933742 (E_RNA) where: Base-Base interactions energy: -364.100 where: short stacking energy: -137.415 Base-Backbone interact. energy: -0.011 local terms energy: -137.821855 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -515.506033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.506033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.061152 (E_RNA) where: Base-Base interactions energy: -364.767 where: short stacking energy: -139.288 Base-Backbone interact. energy: -0.003 local terms energy: -151.291464 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -498.459641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.459641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.877008 (E_RNA) where: Base-Base interactions energy: -357.694 where: short stacking energy: -147.978 Base-Backbone interact. energy: 2.266 local terms energy: -144.448552 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -476.836376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.836376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.611051 (E_RNA) where: Base-Base interactions energy: -350.162 where: short stacking energy: -138.969 Base-Backbone interact. energy: -0.043 local terms energy: -127.411617 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -557.967793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.967793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.139688 (E_RNA) where: Base-Base interactions energy: -399.851 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.003 local terms energy: -158.284729 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -48.253 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: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -552.536739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.536739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.677083 (E_RNA) where: Base-Base interactions energy: -391.990 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.004 local terms energy: -160.683011 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -544.666034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.666034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.294542 (E_RNA) where: Base-Base interactions energy: -389.587 where: short stacking energy: -155.063 Base-Backbone interact. energy: -0.013 local terms energy: -155.694469 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -534.505819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.505819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.734667 (E_RNA) where: Base-Base interactions energy: -383.186 where: short stacking energy: -150.219 Base-Backbone interact. energy: -0.041 local terms energy: -151.507350 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -45.725 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: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -524.787603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.787603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.029123 (E_RNA) where: Base-Base interactions energy: -365.214 where: short stacking energy: -139.148 Base-Backbone interact. energy: -0.010 local terms energy: -159.804965 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -47.866 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: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -518.195127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.195127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.003813 (E_RNA) where: Base-Base interactions energy: -380.114 where: short stacking energy: -147.683 Base-Backbone interact. energy: -0.052 local terms energy: -139.838621 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -513.299011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.299011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.169656 (E_RNA) where: Base-Base interactions energy: -371.772 where: short stacking energy: -144.225 Base-Backbone interact. energy: -0.158 local terms energy: -142.239555 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -47.607 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: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -492.826120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.826120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.815349 (E_RNA) where: Base-Base interactions energy: -357.496 where: short stacking energy: -147.254 Base-Backbone interact. energy: -0.001 local terms energy: -137.491015 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -486.067732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.067732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.653604 (E_RNA) where: Base-Base interactions energy: -349.357 where: short stacking energy: -129.178 Base-Backbone interact. energy: -0.088 local terms energy: -137.208185 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -41.239 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: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -472.043763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.043763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.262770 (E_RNA) where: Base-Base interactions energy: -339.373 where: short stacking energy: -127.872 Base-Backbone interact. energy: -0.116 local terms energy: -132.774642 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -43.270 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: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -557.280101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.280101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.629324 (E_RNA) where: Base-Base interactions energy: -399.668 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.004 local terms energy: -158.404373 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -553.237938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.237938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.376901 (E_RNA) where: Base-Base interactions energy: -386.866 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.002 local terms energy: -166.508093 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -548.590883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.590883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.867848 (E_RNA) where: Base-Base interactions energy: -396.153 where: short stacking energy: -151.426 Base-Backbone interact. energy: -0.000 local terms energy: -152.714583 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -50.843 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: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -531.278076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.278076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.680332 (E_RNA) where: Base-Base interactions energy: -375.406 where: short stacking energy: -147.340 Base-Backbone interact. energy: -0.076 local terms energy: -156.197951 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -528.202229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.202229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.378742 (E_RNA) where: Base-Base interactions energy: -383.532 where: short stacking energy: -151.721 Base-Backbone interact. energy: -0.003 local terms energy: -144.843541 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -525.512792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.512792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.644158 (E_RNA) where: Base-Base interactions energy: -372.920 where: short stacking energy: -143.327 Base-Backbone interact. energy: -0.004 local terms energy: -152.720454 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -497.477779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.477779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.875181 (E_RNA) where: Base-Base interactions energy: -365.907 where: short stacking energy: -138.879 Base-Backbone interact. energy: -0.001 local terms energy: -131.967108 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -46.051 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: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -501.014868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.014868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.812405 (E_RNA) where: Base-Base interactions energy: -371.688 where: short stacking energy: -149.496 Base-Backbone interact. energy: -0.046 local terms energy: -130.078405 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -475.939536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.939536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.977589 (E_RNA) where: Base-Base interactions energy: -350.623 where: short stacking energy: -137.674 Base-Backbone interact. energy: 1.142 local terms energy: -127.497157 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -45.033 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: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -490.983955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.983955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.267203 (E_RNA) where: Base-Base interactions energy: -354.617 where: short stacking energy: -129.339 Base-Backbone interact. energy: -0.003 local terms energy: -139.569256 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -44.807 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.922 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -558.649215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.649215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.776406 (E_RNA) where: Base-Base interactions energy: -398.486 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.004 local terms energy: -160.285936 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -49.787 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: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -554.863169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.863169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.097553 (E_RNA) where: Base-Base interactions energy: -397.947 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.001 local terms energy: -157.150051 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -47.515 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: 3, replica: 2 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -545.340908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.340908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.017577 (E_RNA) where: Base-Base interactions energy: -387.145 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.002 local terms energy: -158.870782 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -543.684153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.684153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.942537 (E_RNA) where: Base-Base interactions energy: -387.236 where: short stacking energy: -149.765 Base-Backbone interact. energy: -0.005 local terms energy: -156.700870 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -514.833377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.833377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.305988 (E_RNA) where: Base-Base interactions energy: -367.118 where: short stacking energy: -143.913 Base-Backbone interact. energy: -0.258 local terms energy: -147.929892 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -530.940270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.940270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.463955 (E_RNA) where: Base-Base interactions energy: -377.916 where: short stacking energy: -150.417 Base-Backbone interact. energy: -0.063 local terms energy: -154.166988 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -513.585126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.585126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.939393 (E_RNA) where: Base-Base interactions energy: -375.420 where: short stacking energy: -145.789 Base-Backbone interact. energy: -0.003 local terms energy: -138.517100 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -47.341 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: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -501.312962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.312962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.991665 (E_RNA) where: Base-Base interactions energy: -352.076 where: short stacking energy: -136.866 Base-Backbone interact. energy: -0.149 local terms energy: -149.767112 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -43.550 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: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -469.612117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.612117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.092423 (E_RNA) where: Base-Base interactions energy: -343.423 where: short stacking energy: -133.139 Base-Backbone interact. energy: -0.078 local terms energy: -132.590472 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -452.347764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.347764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.113879 (E_RNA) where: Base-Base interactions energy: -328.967 where: short stacking energy: -125.913 Base-Backbone interact. energy: -0.067 local terms energy: -125.080096 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -555.047590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.047590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.400423 (E_RNA) where: Base-Base interactions energy: -393.183 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.174 local terms energy: -162.042999 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -49.249 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: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -563.556479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.556479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.620968 (E_RNA) where: Base-Base interactions energy: -396.513 where: short stacking energy: -158.034 Base-Backbone interact. energy: -0.000 local terms energy: -167.107168 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -545.261121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.261121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.397568 (E_RNA) where: Base-Base interactions energy: -381.775 where: short stacking energy: -148.857 Base-Backbone interact. energy: -0.053 local terms energy: -163.569564 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -48.240 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: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -543.741634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.741634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.882682 (E_RNA) where: Base-Base interactions energy: -389.718 where: short stacking energy: -154.538 Base-Backbone interact. energy: -0.016 local terms energy: -154.148399 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -527.241930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.241930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.266853 (E_RNA) where: Base-Base interactions energy: -371.800 where: short stacking energy: -145.382 Base-Backbone interact. energy: -0.013 local terms energy: -156.454196 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -519.566344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.566344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.944635 (E_RNA) where: Base-Base interactions energy: -373.588 where: short stacking energy: -149.049 Base-Backbone interact. energy: -0.033 local terms energy: -146.322708 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -497.509093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.509093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.644588 (E_RNA) where: Base-Base interactions energy: -360.509 where: short stacking energy: -136.335 Base-Backbone interact. energy: -0.150 local terms energy: -137.985113 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -47.079 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: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -496.099306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.099306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.122328 (E_RNA) where: Base-Base interactions energy: -366.071 where: short stacking energy: -140.530 Base-Backbone interact. energy: 3.238 local terms energy: -134.289730 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -468.081899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.081899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.373950 (E_RNA) where: Base-Base interactions energy: -334.632 where: short stacking energy: -130.765 Base-Backbone interact. energy: -0.220 local terms energy: -134.522159 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -463.847453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.847453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.587635 (E_RNA) where: Base-Base interactions energy: -339.519 where: short stacking energy: -126.998 Base-Backbone interact. energy: 0.159 local terms energy: -125.227711 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -39.816 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: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -551.422866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.422866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.535898 (E_RNA) where: Base-Base interactions energy: -395.422 where: short stacking energy: -153.617 Base-Backbone interact. energy: -0.662 local terms energy: -155.611859 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -551.889124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.889124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.172982 (E_RNA) where: Base-Base interactions energy: -386.373 where: short stacking energy: -141.305 Base-Backbone interact. energy: -0.003 local terms energy: -165.933447 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -543.969483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.969483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.204204 (E_RNA) where: Base-Base interactions energy: -388.423 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.005 local terms energy: -155.775660 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -540.982787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.982787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.540378 (E_RNA) where: Base-Base interactions energy: -382.757 where: short stacking energy: -152.526 Base-Backbone interact. energy: -0.044 local terms energy: -158.738894 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -49.675 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: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -533.569637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.569637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.018731 (E_RNA) where: Base-Base interactions energy: -380.778 where: short stacking energy: -153.153 Base-Backbone interact. energy: -0.015 local terms energy: -153.821595 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -521.170249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.170249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.289967 (E_RNA) where: Base-Base interactions energy: -374.795 where: short stacking energy: -145.072 Base-Backbone interact. energy: -0.003 local terms energy: -146.491804 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -48.916 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: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -502.680222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.680222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.031086 (E_RNA) where: Base-Base interactions energy: -375.533 where: short stacking energy: -147.326 Base-Backbone interact. energy: -0.064 local terms energy: -127.434084 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -42.170 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: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -502.120171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.120171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.638607 (E_RNA) where: Base-Base interactions energy: -365.116 where: short stacking energy: -139.001 Base-Backbone interact. energy: -0.404 local terms energy: -137.204705 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -468.650890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.650890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.616505 (E_RNA) where: Base-Base interactions energy: -342.320 where: short stacking energy: -137.130 Base-Backbone interact. energy: -0.033 local terms energy: -128.235468 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -475.986652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.986652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.522476 (E_RNA) where: Base-Base interactions energy: -350.101 where: short stacking energy: -136.124 Base-Backbone interact. energy: -0.067 local terms energy: -126.354137 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -44.881 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: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -559.351968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.351968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.681068 (E_RNA) where: Base-Base interactions energy: -402.194 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.058 local terms energy: -157.429492 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -548.895000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.895000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.205012 (E_RNA) where: Base-Base interactions energy: -399.083 where: short stacking energy: -155.812 Base-Backbone interact. energy: -0.282 local terms energy: -149.839746 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -49.909 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: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -543.810643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.810643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.162658 (E_RNA) where: Base-Base interactions energy: -384.124 where: short stacking energy: -149.412 Base-Backbone interact. energy: -0.003 local terms energy: -160.337383 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.352 (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: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -541.117045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.117045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.397537 (E_RNA) where: Base-Base interactions energy: -379.299 where: short stacking energy: -149.729 Base-Backbone interact. energy: -0.007 local terms energy: -162.092066 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -50.710 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: 499 Temperature: 1.100000 Total energy: -521.662768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.662768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.017744 (E_RNA) where: Base-Base interactions energy: -376.722 where: short stacking energy: -149.216 Base-Backbone interact. energy: -0.157 local terms energy: -146.960696 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -529.889832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.889832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.664983 (E_RNA) where: Base-Base interactions energy: -383.120 where: short stacking energy: -154.145 Base-Backbone interact. energy: -0.007 local terms energy: -147.814745 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -510.200605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.200605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.696766 (E_RNA) where: Base-Base interactions energy: -379.204 where: short stacking energy: -147.722 Base-Backbone interact. energy: -0.004 local terms energy: -131.488489 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -45.643 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: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -511.978131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.978131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.496414 (E_RNA) where: Base-Base interactions energy: -370.348 where: short stacking energy: -145.773 Base-Backbone interact. energy: -0.006 local terms energy: -142.635296 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -482.947976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.947976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.097156 (E_RNA) where: Base-Base interactions energy: -365.199 where: short stacking energy: -140.821 Base-Backbone interact. energy: -0.211 local terms energy: -117.687351 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -43.039 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: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -493.355799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.355799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.786493 (E_RNA) where: Base-Base interactions energy: -367.525 where: short stacking energy: -135.596 Base-Backbone interact. energy: 0.952 local terms energy: -127.213332 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -42.436 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: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -553.105263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.105263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.396101 (E_RNA) where: Base-Base interactions energy: -391.322 where: short stacking energy: -156.283 Base-Backbone interact. energy: -0.092 local terms energy: -161.982691 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -556.238217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.238217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.686370 (E_RNA) where: Base-Base interactions energy: -392.475 where: short stacking energy: -156.145 Base-Backbone interact. energy: -0.858 local terms energy: -163.649516 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -548.730464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.730464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.102555 (E_RNA) where: Base-Base interactions energy: -386.471 where: short stacking energy: -159.065 Base-Backbone interact. energy: -0.043 local terms energy: -162.588739 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -546.450972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.450972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.709419 (E_RNA) where: Base-Base interactions energy: -395.555 where: short stacking energy: -159.785 Base-Backbone interact. energy: -0.002 local terms energy: -151.970056 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -528.746127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.746127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.061261 (E_RNA) where: Base-Base interactions energy: -373.491 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.058 local terms energy: -155.513008 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -48.661 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: 500 Temperature: 1.150000 Total energy: -527.314310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.314310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.528723 (E_RNA) where: Base-Base interactions energy: -387.270 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.005 local terms energy: -142.545967 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -530.267767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.267767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.583069 (E_RNA) where: Base-Base interactions energy: -377.018 where: short stacking energy: -146.950 Base-Backbone interact. energy: -0.008 local terms energy: -154.256753 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -499.731998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.731998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.430575 (E_RNA) where: Base-Base interactions energy: -364.453 where: short stacking energy: -143.815 Base-Backbone interact. energy: -0.026 local terms energy: -135.951312 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -44.316 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: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -504.092434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.092434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.573687 (E_RNA) where: Base-Base interactions energy: -371.045 where: short stacking energy: -139.762 Base-Backbone interact. energy: 0.937 local terms energy: -134.466263 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -44.112 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: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -464.108491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.108491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.046030 (E_RNA) where: Base-Base interactions energy: -329.850 where: short stacking energy: -120.034 Base-Backbone interact. energy: -0.172 local terms energy: -135.024054 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/SFN-63156b58_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -567.298263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.298263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.384274 (E_RNA) where: Base-Base interactions energy: -397.425 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.003 local terms energy: -169.956147 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -551.201984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.201984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.416844 (E_RNA) where: Base-Base interactions energy: -392.426 where: short stacking energy: -153.949 Base-Backbone interact. energy: -0.001 local terms energy: -159.179104 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -550.036035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.036035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.271333 (E_RNA) where: Base-Base interactions energy: -387.390 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.001 local terms energy: -162.880928 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -532.775008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.775008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.238761 (E_RNA) where: Base-Base interactions energy: -376.570 where: short stacking energy: -148.532 Base-Backbone interact. energy: -0.058 local terms energy: -156.609886 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -47.018 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: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -523.458405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.458405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.220020 (E_RNA) where: Base-Base interactions energy: -365.585 where: short stacking energy: -136.427 Base-Backbone interact. energy: -0.004 local terms energy: -158.824096 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -520.528581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.528581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.878397 (E_RNA) where: Base-Base interactions energy: -371.487 where: short stacking energy: -144.898 Base-Backbone interact. energy: -0.148 local terms energy: -149.242598 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -49.461 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: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -515.743304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.743304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.038120 (E_RNA) where: Base-Base interactions energy: -376.324 where: short stacking energy: -147.304 Base-Backbone interact. energy: -0.003 local terms energy: -139.710670 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -504.693957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.693957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.624555 (E_RNA) where: Base-Base interactions energy: -362.964 where: short stacking energy: -140.620 Base-Backbone interact. energy: -0.005 local terms energy: -143.665029 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -494.930490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.930490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.322865 (E_RNA) where: Base-Base interactions energy: -350.384 where: short stacking energy: -136.179 Base-Backbone interact. energy: -0.036 local terms energy: -144.902843 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -484.873704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.873704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.899391 (E_RNA) where: Base-Base interactions energy: -337.944 where: short stacking energy: -124.295 Base-Backbone interact. energy: -0.031 local terms energy: -148.077434 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 18079429 moves confirmed later: 19340324 all moves confirmed: 37419753 percent of confirmed moves: 4.677469 current total energy: -526.747160 recalc. total energy: -526.747160 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 17813095 moves confirmed later: 18879268 all moves confirmed: 36692363 percent of confirmed moves: 4.586545 current total energy: -500.717109 recalc. total energy: -500.717109 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 17212622 moves confirmed later: 18276308 all moves confirmed: 35488930 percent of confirmed moves: 4.436116 current total energy: -491.446684 recalc. total energy: -491.446684 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 17780123 moves confirmed later: 18999638 all moves confirmed: 36779761 percent of confirmed moves: 4.597470 current total energy: -480.702508 recalc. total energy: -480.702508 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 17614731 moves confirmed later: 18768954 all moves confirmed: 36383685 percent of confirmed moves: 4.547961 current total energy: -482.617029 recalc. total energy: -482.617029 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 17162815 moves confirmed later: 18256359 all moves confirmed: 35419174 percent of confirmed moves: 4.427397 current total energy: -475.522059 recalc. total energy: -475.522059 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 17643337 moves confirmed later: 18832239 all moves confirmed: 36475576 percent of confirmed moves: 4.559447 current total energy: -457.099206 recalc. total energy: -457.099206 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 17858084 moves confirmed later: 19089365 all moves confirmed: 36947449 percent of confirmed moves: 4.618431 current total energy: -414.855946 recalc. total energy: -414.855946 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 17744780 moves confirmed later: 18938887 all moves confirmed: 36683667 percent of confirmed moves: 4.585458 current total energy: -429.400976 recalc. total energy: -429.400976 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 17121028 moves confirmed later: 18217731 all moves confirmed: 35338759 percent of confirmed moves: 4.417345 current total energy: -370.953750 recalc. total energy: -370.953750 Time of doing 8000000 iterations: 9464.089 seconds